WPC

[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron

Created:	2013-03-27
Last modified:	2021-03-01

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1 entries where WPC is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	57
Chiral Atom Count	0
Bond Count	68
Aromatic Bond Count	28

2D diagram of WPC

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Chemical Component Summary
Name	[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron
Synonyms	Phthalocyanine containing Fe
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₃₂ H₁₆ Fe N₈
Molecular Weight	568.368
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1=C5c%12c(C=4N=C8c%11ccccc%11C7=NC%10=[N+]6C(=Nc3n(c1c2ccccc23)[Fe]6([N+]=45)N78)c9ccccc9%10)cccc%12
SMILES	CACTVS	3.370	c1ccc2c(c1)C3=NC4=[N+]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N+]8[Fe]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c3nc-4[n+]5c(nc6c7ccccc7c8n6[Fe]59n3c2nc-1[n+]9c(n8)-c2c1cccc2)-c1c4cccc1
Canonical SMILES	CACTVS	3.370	c1ccc2c(c1)C3=NC4=[N@@+]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N@+]8[Fe]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c3nc-4[n+]5c(nc6c7ccccc7c8n6[Fe]59n3c2nc-1[n+]9c(n8)-c2c1cccc2)-c1c4cccc1
InChI	InChI	1.03	InChI=1S/C32H16N8.Fe/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+4
InChIKey	InChI	1.03	OZJJLOPWWRQASN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	15820886
CCDC/CSD	FEPHCY03, FEPHCY04, FEDXUH

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