diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C36H38NO+ — CID 58427612

About diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 58427612) has the molecular formula C36H38NO+ and a molecular weight of 500.71 g/mol. Its IUPAC name is diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

• Compound Name: diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
• PubChem CID: 58427612
• Molecular Formula: C36H38NO+
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.29
• IUPAC Name: diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
• SMILES: CC[N+](CC)=C1C=CC(=C(C=CC=C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(OC)cc2)C=C1
• InChI: InChI=1S/C36H38NO/c1-6-37(7-2)33-23-19-31(20-24-33)36(32-21-25-34(38-5)26-22-32)10-8-9-35(29-15-11-27(3)12-16-29)30-17-13-28(4)14-18-30/h8-26H,6-7H2,1-5H3/q+1
• InChIKey: TUBJRZADBDQTRT-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 12.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The IUPAC name of diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 58427612) is diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

What is the SMILES notation for diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The canonical SMILES for diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is CC[N+](CC)=C1C=CC(=C(C=CC=C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(OC)cc2)C=C1.

What is the InChIKey of diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The InChIKey is TUBJRZADBDQTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38NO/c1-6-37(7-2)33-23-19-31(20-24-33)36(32-21-25-34(38-5)26-22-32)10-8-9-35(29-15-11-27(3)12-16-29)30-17-13-28(4)14-18-30/h8-26H,6-7H2,1-5H3/q+1.

What are the key properties of diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 500.71 g/mol, XLogP of 8.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 58427612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).