zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate

C33H28N4O2Zn — CID 16745197

IUPACzinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3\N=C(C=C3C=O)/C=C3\N=C(/C=c4\[n-]c2c\c4=C\[O-])CC3(C)C)c(C)c1.[Zn+2]
InChIInChI=1S/C33H30N4O2.Zn/c1-18-8-19(2)31(20(3)9-18)32-26-7-6-23(34-26)12-27-21(16-38)10-24(35-27)14-30-33(4,5)15-25(36-30)13-28-22(17-39)11-29(32)37-28;/h6-14,16-17H,15H2,1-5H3,(H2,34,35,36,37,38,39);/q;+2/p-2
InChIKeyMODXCIFQOPHVRE-UHFFFAOYSA-L
MW578.00 g/mol
LogP3.45
Rot. Bonds2

About zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate

zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate (PubChem CID 16745197) has the molecular formula C33H28N4O2Zn and a molecular weight of 578.00 g/mol. Its IUPAC name is zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate.

Molecular Properties

Compound Namezinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate
PubChem CID16745197
Molecular FormulaC33H28N4O2Zn
Molecular Weight578.00 g/mol
Exact Mass576.15
IUPAC Namezinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3\N=C(C=C3C=O)/C=C3\N=C(/C=c4\[n-]c2c\c4=C\[O-])CC3(C)C)c(C)c1.[Zn+2]
InChIInChI=1S/C33H30N4O2.Zn/c1-18-8-19(2)31(20(3)9-18)32-26-7-6-23(34-26)12-27-21(16-38)10-24(35-27)14-30-33(4,5)15-25(36-30)13-28-22(17-39)11-29(32)37-28;/h6-14,16-17H,15H2,1-5H3,(H2,34,35,36,37,38,39);/q;+2/p-2
InChIKeyMODXCIFQOPHVRE-UHFFFAOYSA-L
XLogP3.45
TPSA91.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.00
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate
CID 11497794
zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate
CID 11606861
zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate
CID 16742703
zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate
CID 16745196
zinc (Z)-[13,13-dimethyl-5-(4-methylphenyl)-12H-porphyrin-21-id-2-ylidene]methanolate
CID 23628975
1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone
CID 135468120
(12Z)-12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde
CID 135712442
12-(Hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde
CID 136826537

Frequently Asked Questions

What is the IUPAC name of zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate?
The IUPAC name of zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate (CID 16745197) is zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate.
What is the SMILES notation for zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate?
The canonical SMILES for zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate is Cc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3\N=C(C=C3C=O)/C=C3\N=C(/C=c4\[n-]c2c\c4=C\[O-])CC3(C)C)c(C)c1.[Zn+2].
What is the InChIKey of zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate?
The InChIKey is MODXCIFQOPHVRE-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H30N4O2.Zn/c1-18-8-19(2)31(20(3)9-18)32-26-7-6-23(34-26)12-27-21(16-38)10-24(35-27)14-30-33(4,5)15-25(36-30)13-28-22(17-39)11-29(32)37-28;/h6-14,16-17H,15H2,1-5H3,(H2,34,35,36,37,38,39);/q;+2/p-2.
What are the key properties of zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate?
zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate has a molecular weight of 578.00 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate is sourced from PubChem (CID 16745197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).