zinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate

C31H26N4OZn — CID 23628973

IUPACzinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate
SMILESC/C([O-])=c1\cc2[n-]\c1=C/C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2c2ccc(C)cc2)C=C4)CC3(C)C)C=C1.[Zn+2]
InChIInChI=1S/C31H27N4O.Zn/c1-18-5-7-20(8-6-18)30-26-12-11-21(33-26)13-24-17-31(3,4)29(34-24)15-23-10-9-22(32-23)14-27-25(19(2)36)16-28(30)35-27;/h5-16H,17H2,1-4H3,(H-,32,33,34,35,36);/q-1;+2/p-1
InChIKeyVNMJBNGLKVBWRH-UHFFFAOYSA-M
MW535.97 g/mol
LogP3.65
Rot. Bonds1

About zinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate

zinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate (PubChem CID 23628973) has the molecular formula C31H26N4OZn and a molecular weight of 535.97 g/mol. Its IUPAC name is zinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate.

Molecular Properties

Compound Namezinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate
PubChem CID23628973
Molecular FormulaC31H26N4OZn
Molecular Weight535.97 g/mol
Exact Mass534.14
IUPAC Namezinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate
SMILESC/C([O-])=c1\cc2[n-]\c1=C/C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2c2ccc(C)cc2)C=C4)CC3(C)C)C=C1.[Zn+2]
InChIInChI=1S/C31H27N4O.Zn/c1-18-5-7-20(8-6-18)30-26-12-11-21(33-26)13-24-17-31(3,4)29(34-24)15-23-10-9-22(32-23)14-27-25(19(2)36)16-28(30)35-27;/h5-16H,17H2,1-4H3,(H-,32,33,34,35,36);/q-1;+2/p-1
InChIKeyVNMJBNGLKVBWRH-UHFFFAOYSA-M
XLogP3.65
TPSA74.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.97
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

zinc (1E)-1-[8-bromo-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate
CID 42639514
zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate
CID 11606861
(Z)-[13,13-dimethyl-5-(4-methylphenyl)-12,23-dihydroporphyrin-2-ylidene]methanol
CID 135846005
(1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135710937
3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc
CID 170159980
23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium
CID 175043440
4-(15,20-diphenylporphyrin-2-yl)aniline
CID 174699441
(5Z,10Z,14Z,19Z)-15-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-1,2,21,23-tetrahydroporphyrin
CID 89086428
3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline
CID 67838980
21,21-dimethyl-9,14-bis(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol
CID 136721272
zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron
CID 5488877
5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin
CID 70297532

Frequently Asked Questions

What is the IUPAC name of zinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate?
The IUPAC name of zinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate (CID 23628973) is zinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate.
What is the SMILES notation for zinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate?
The canonical SMILES for zinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate is C/C([O-])=c1\cc2[n-]\c1=C/C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2c2ccc(C)cc2)C=C4)CC3(C)C)C=C1.[Zn+2].
What is the InChIKey of zinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate?
The InChIKey is VNMJBNGLKVBWRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27N4O.Zn/c1-18-5-7-20(8-6-18)30-26-12-11-21(33-26)13-24-17-31(3,4)29(34-24)15-23-10-9-22(32-23)14-27-25(19(2)36)16-28(30)35-27;/h5-16H,17H2,1-4H3,(H-,32,33,34,35,36);/q-1;+2/p-1.
What are the key properties of zinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate?
zinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate has a molecular weight of 535.97 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (1Z)-1-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]ethanolate is sourced from PubChem (CID 23628973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).