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

C40H37BrN4O — CID 135710937

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

(1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol (PubChem CID 135710937) has the molecular formula C40H37BrN4O and a molecular weight of 669.67 g/mol. Its IUPAC name is (1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol.

Molecular Properties

• Compound Name: (1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
• PubChem CID: 135710937
• Molecular Formula: C40H37BrN4O
• Molecular Weight: 669.67 g/mol
• Exact Mass: 668.22
• IUPAC Name: (1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
• SMILES: C/C(O)=C1\C=C2N=C1/C(Br)=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
• InChI: InChI=1S/C40H37BrN4O/c1-21-8-10-26(11-9-21)36-29-13-12-27(42-29)18-34-40(6,7)20-33(44-34)38(41)39-28(25(5)46)19-32(45-39)37(31-15-14-30(36)43-31)35-23(3)16-22(2)17-24(35)4/h8-19,44,46H,20H2,1-7H3/b28-25-,34-18-,36-29-,37-31+,38-33+
• InChIKey: HVGIAEFHPKSZNB-ROSSNOSKSA-N
• XLogP: 9.76
• TPSA: 69.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.67
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol?

The IUPAC name of (1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol (CID 135710937) is (1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol.

What is the SMILES notation for (1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol?

The canonical SMILES for (1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol is C/C(O)=C1\C=C2N=C1/C(Br)=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 (1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol?

The InChIKey is HVGIAEFHPKSZNB-ROSSNOSKSA-N. The full InChI is InChI=1S/C40H37BrN4O/c1-21-8-10-26(11-9-21)36-29-13-12-27(42-29)18-34-40(6,7)20-33(44-34)38(41)39-28(25(5)46)19-32(45-39)37(31-15-14-30(36)43-31)35-23(3)16-22(2)17-24(35)4/h8-19,44,46H,20H2,1-7H3/b28-25-,34-18-,36-29-,37-31+,38-33+.

What are the key properties of (1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol?

(1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol has a molecular weight of 669.67 g/mol, XLogP of 9.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol is sourced from PubChem (CID 135710937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).