2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole

C54H36N4 — CID 118637417

About 2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole

2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole (PubChem CID 118637417) has the molecular formula C54H36N4 and a molecular weight of 740.91 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole.

Molecular Properties

• Compound Name: 2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
• PubChem CID: 118637417
• Molecular Formula: C54H36N4
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.29
• IUPAC Name: 2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
• SMILES: C=C/C=C\c1cc2c(cc1-c1cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c1)c1ccccc1n2-c1nc(-c2ccccc2)c2ccccc2n1
• InChI: InChI=1S/C54H36N4/c1-2-3-17-40-34-52-47(43-25-12-15-29-50(43)58(52)54-55-48-27-13-10-26-44(48)53(56-54)36-18-6-4-7-19-36)35-45(40)39-21-16-20-37(32-39)38-30-31-51-46(33-38)42-24-11-14-28-49(42)57(51)41-22-8-5-9-23-41/h2-35H,1H2/b17-3-
• InChIKey: HRKSTYVDDYGURJ-YPEHOIGNSA-N
• XLogP: 14.02
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	14.02
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 2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole?

The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole (CID 118637417) is 2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole.

What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole?

The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole is C=C/C=C\c1cc2c(cc1-c1cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c1)c1ccccc1n2-c1nc(-c2ccccc2)c2ccccc2n1.

What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole?

The InChIKey is HRKSTYVDDYGURJ-YPEHOIGNSA-N. The full InChI is InChI=1S/C54H36N4/c1-2-3-17-40-34-52-47(43-25-12-15-29-50(43)58(52)54-55-48-27-13-10-26-44(48)53(56-54)36-18-6-4-7-19-36)35-45(40)39-21-16-20-37(32-39)38-30-31-51-46(33-38)42-24-11-14-28-49(42)57(51)41-22-8-5-9-23-41/h2-35H,1H2/b17-3-.

What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole?

2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole has a molecular weight of 740.91 g/mol, XLogP of 14.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z)-buta-1,3-dienyl]-3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole is sourced from PubChem (CID 118637417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).