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

C33H32N4O — CID 135510036

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

(1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol (PubChem CID 135510036) has the molecular formula C33H32N4O and a molecular weight of 500.65 g/mol. Its IUPAC name is (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol.

Molecular Properties

• Compound Name: (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
• PubChem CID: 135510036
• Molecular Formula: C33H32N4O
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.26
• IUPAC Name: (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
• SMILES: C/C(O)=C1\C=C2N=C1/C=C1/CC(C)(C)/C(=C/C3=N/C(=C\C4=N/C(=C\2c2c(C)cc(C)cc2C)C=C4)C=C3)N1
• InChI: InChI=1S/C33H32N4O/c1-18-11-19(2)31(20(3)12-18)32-27-10-9-23(35-27)13-22-7-8-24(34-22)15-30-33(5,6)17-25(36-30)14-28-26(21(4)38)16-29(32)37-28/h7-16,36,38H,17H2,1-6H3/b22-13-,25-14-,26-21-,30-15-,32-27+
• InChIKey: WMRSPVSOSNWGBC-WUGFKVLFSA-N
• XLogP: 7.20
• TPSA: 69.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	7.20
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-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol?

The IUPAC name of (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol (CID 135510036) is (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol.

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

The canonical SMILES for (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol is C/C(O)=C1\C=C2N=C1/C=C1/CC(C)(C)/C(=C/C3=N/C(=C\C4=N/C(=C\2c2c(C)cc(C)cc2C)C=C4)C=C3)N1.

What is the InChIKey of (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol?

The InChIKey is WMRSPVSOSNWGBC-WUGFKVLFSA-N. The full InChI is InChI=1S/C33H32N4O/c1-18-11-19(2)31(20(3)12-18)32-27-10-9-23(35-27)13-22-7-8-24(34-22)15-30-33(5,6)17-25(36-30)14-28-26(21(4)38)16-29(32)37-28/h7-16,36,38H,17H2,1-6H3/b22-13-,25-14-,26-21-,30-15-,32-27+.

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

(1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol has a molecular weight of 500.65 g/mol, XLogP of 7.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol is sourced from PubChem (CID 135510036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).