9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole

C65H48N4 — CID 144573691

About 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole

9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 144573691) has the molecular formula C65H48N4 and a molecular weight of 885.13 g/mol. Its IUPAC name is 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

• Compound Name: 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole
• PubChem CID: 144573691
• Molecular Formula: C65H48N4
• Molecular Weight: 885.13 g/mol
• Exact Mass: 884.39
• IUPAC Name: 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole
• SMILES: C/C(=C\C(=C/C(C)c1ccccc1)c1ccccc1)n1c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc21
• InChI: InChI=1S/C65H48N4/c1-44(46-20-8-3-9-21-46)38-53(47-22-10-4-11-23-47)39-45(2)68-62-35-32-51(50-33-36-64-56(40-50)55-30-18-19-31-61(55)69(64)54-28-16-7-17-29-54)41-57(62)58-42-52(34-37-63(58)68)65-66-59(48-24-12-5-13-25-48)43-60(67-65)49-26-14-6-15-27-49/h3-44H,1-2H3/b45-39+,53-38+
• InChIKey: IBACWNBLHIQNLC-IJUUASSSSA-N
• XLogP: 17.10
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.13
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole?

The IUPAC name of 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole (CID 144573691) is 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole.

What is the SMILES notation for 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole?

The canonical SMILES for 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole is C/C(=C\C(=C/C(C)c1ccccc1)c1ccccc1)n1c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc21.

What is the InChIKey of 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole?

The InChIKey is IBACWNBLHIQNLC-IJUUASSSSA-N. The full InChI is InChI=1S/C65H48N4/c1-44(46-20-8-3-9-21-46)38-53(47-22-10-4-11-23-47)39-45(2)68-62-35-32-51(50-33-36-64-56(40-50)55-30-18-19-31-61(55)69(64)54-28-16-7-17-29-54)41-57(62)58-42-52(34-37-63(58)68)65-66-59(48-24-12-5-13-25-48)43-60(67-65)49-26-14-6-15-27-49/h3-44H,1-2H3/b45-39+,53-38+.

What are the key properties of 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole?

9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 885.13 g/mol, XLogP of 17.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2E,4E)-4,6-diphenylhepta-2,4-dien-2-yl]-3-(4,6-diphenylpyrimidin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 144573691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).