9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole

C59H42N4 — CID 167027233

About 9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole

9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole (PubChem CID 167027233) has the molecular formula C59H42N4 and a molecular weight of 807.01 g/mol. Its IUPAC name is 9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole
• PubChem CID: 167027233
• Molecular Formula: C59H42N4
• Molecular Weight: 807.01 g/mol
• Exact Mass: 806.34
• IUPAC Name: 9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole
• SMILES: C=C(/C=C\C=C(/C)c1cccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)c1)n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C59H42N4/c1-40(17-14-18-41(2)62-55-29-10-6-25-49(55)50-26-7-11-30-56(50)62)45-21-15-22-46(37-45)54-39-53(44-35-33-43(34-36-44)42-19-4-3-5-20-42)60-59(61-54)47-23-16-24-48(38-47)63-57-31-12-8-27-51(57)52-28-9-13-32-58(52)63/h3-39H,2H2,1H3/b18-14-,40-17+
• InChIKey: JBJHGRDJJXCPNT-TUWWTHSFSA-N
• XLogP: 15.48
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.01
LogP ≤ 5	15.48
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-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole?

The IUPAC name of 9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole (CID 167027233) is 9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole.

What is the SMILES notation for 9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole?

The canonical SMILES for 9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole is C=C(/C=C\C=C(/C)c1cccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)c1)n1c2ccccc2c2ccccc21.

What is the InChIKey of 9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole?

The InChIKey is JBJHGRDJJXCPNT-TUWWTHSFSA-N. The full InChI is InChI=1S/C59H42N4/c1-40(17-14-18-41(2)62-55-29-10-6-25-49(55)50-26-7-11-30-56(50)62)45-21-15-22-46(37-45)54-39-53(44-35-33-43(34-36-44)42-19-4-3-5-20-42)60-59(61-54)47-23-16-24-48(38-47)63-57-31-12-8-27-51(57)52-28-9-13-32-58(52)63/h3-39H,2H2,1H3/b18-14-,40-17+.

What are the key properties of 9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole?

9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole has a molecular weight of 807.01 g/mol, XLogP of 15.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole is sourced from PubChem (CID 167027233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).