12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde

C33H30N4O2 — CID 136826537

IUPAC12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3\N=C(C=C3C=O)/C=C3\N/C(=C\C4=NC2=CC4=CO)CC3(C)C)c(C)c1
InChIInChI=1S/C33H30N4O2/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/h6-14,16-17,36,39H,15H2,1-5H3/b22-17?,25-13-,27-12-,30-14-,32-26+
InChIKeyIRPNBIYZNFWVGJ-VZNOXTQSSA-N
MW514.63 g/mol
LogP6.38
Rot. Bonds2

About 12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde

12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde (PubChem CID 136826537) has the molecular formula C33H30N4O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde.

Molecular Properties

Compound Name12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde
PubChem CID136826537
Molecular FormulaC33H30N4O2
Molecular Weight514.63 g/mol
Exact Mass514.24
IUPAC Name12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3\N=C(C=C3C=O)/C=C3\N/C(=C\C4=NC2=CC4=CO)CC3(C)C)c(C)c1
InChIInChI=1S/C33H30N4O2/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/h6-14,16-17,36,39H,15H2,1-5H3/b22-17?,25-13-,27-12-,30-14-,32-26+
InChIKeyIRPNBIYZNFWVGJ-VZNOXTQSSA-N
XLogP6.38
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135510036
1-[17,17-Dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135979810
13-Acetyl-17,18-dihydro-10-mesityl-18,18-dimethyl-5-p-tolylporphyrin
CID 136356819
1-[17,17,20-Trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 173334985
zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate
CID 11606861
zinc (Z)-[12-formyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate
CID 16745197
1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone
CID 135468120
(1E)-1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135541557
(1E)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135670847
(1Z)-1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135710936
(Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol
CID 135712441
(12Z)-12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde
CID 135712442

Frequently Asked Questions

What is the IUPAC name of 12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde?
The IUPAC name of 12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde (CID 136826537) is 12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde.
What is the SMILES notation for 12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde?
The canonical SMILES for 12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde is Cc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3\N=C(C=C3C=O)/C=C3\N/C(=C\C4=NC2=CC4=CO)CC3(C)C)c(C)c1.
What is the InChIKey of 12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde?
The InChIKey is IRPNBIYZNFWVGJ-VZNOXTQSSA-N. The full InChI is InChI=1S/C33H30N4O2/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/h6-14,16-17,36,39H,15H2,1-5H3/b22-17?,25-13-,27-12-,30-14-,32-26+.
What are the key properties of 12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde?
12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde has a molecular weight of 514.63 g/mol, XLogP of 6.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde is sourced from PubChem (CID 136826537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).