1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol

C41H40N4O — CID 173334985

IUPAC1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
SMILESCC(O)=C1C=C2N=C1/C(C)=C1/CC(C)(C)/C(=C/C3=N/C(=C(/c4ccc(C)cc4)C4=N/C(=C\2c2c(C)cc(C)cc2C)C=C4)C=C3)N1
InChIInChI=1S/C41H40N4O/c1-22-9-11-28(12-10-22)38-31-14-13-29(42-31)19-36-41(7,8)21-35(44-36)26(5)40-30(27(6)46)20-34(45-40)39(33-16-15-32(38)43-33)37-24(3)17-23(2)18-25(37)4/h9-20,44,46H,21H2,1-8H3/b30-27?,35-26-,36-19-,38-31-,39-33+
InChIKeyYAOZHXMETPSJIA-NVHZDMAYSA-N
MW604.80 g/mol
LogP9.43
Rot. Bonds2

About 1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol

1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol (PubChem CID 173334985) has the molecular formula C41H40N4O and a molecular weight of 604.80 g/mol. Its IUPAC name is 1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol.

Molecular Properties

Compound Name1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
PubChem CID173334985
Molecular FormulaC41H40N4O
Molecular Weight604.80 g/mol
Exact Mass604.32
IUPAC Name1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
SMILESCC(O)=C1C=C2N=C1/C(C)=C1/CC(C)(C)/C(=C/C3=N/C(=C(/c4ccc(C)cc4)C4=N/C(=C\2c2c(C)cc(C)cc2C)C=C4)C=C3)N1
InChIInChI=1S/C41H40N4O/c1-22-9-11-28(12-10-22)38-31-14-13-29(42-31)19-36-41(7,8)21-35(44-36)26(5)40-30(27(6)46)20-34(45-40)39(33-16-15-32(38)43-33)37-24(3)17-23(2)18-25(37)4/h9-20,44,46H,21H2,1-8H3/b30-27?,35-26-,36-19-,38-31-,39-33+
InChIKeyYAOZHXMETPSJIA-NVHZDMAYSA-N
XLogP9.43
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol?
The IUPAC name of 1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol (CID 173334985) is 1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol.
What is the SMILES notation for 1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol?
The canonical SMILES for 1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol is CC(O)=C1C=C2N=C1/C(C)=C1/CC(C)(C)/C(=C/C3=N/C(=C(/c4ccc(C)cc4)C4=N/C(=C\2c2c(C)cc(C)cc2C)C=C4)C=C3)N1.
What is the InChIKey of 1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol?
The InChIKey is YAOZHXMETPSJIA-NVHZDMAYSA-N. The full InChI is InChI=1S/C41H40N4O/c1-22-9-11-28(12-10-22)38-31-14-13-29(42-31)19-36-41(7,8)21-35(44-36)26(5)40-30(27(6)46)20-34(45-40)39(33-16-15-32(38)43-33)37-24(3)17-23(2)18-25(37)4/h9-20,44,46H,21H2,1-8H3/b30-27?,35-26-,36-19-,38-31-,39-33+.
What are the key properties of 1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol?
1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol has a molecular weight of 604.80 g/mol, XLogP of 9.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[17,17,20-trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol is sourced from PubChem (CID 173334985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).