7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole

C58H38N4 — CID 118637774

About 7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole

7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole (PubChem CID 118637774) has the molecular formula C58H38N4 and a molecular weight of 790.97 g/mol. Its IUPAC name is 7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole.

Molecular Properties

• Compound Name: 7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole
• PubChem CID: 118637774
• Molecular Formula: C58H38N4
• Molecular Weight: 790.97 g/mol
• Exact Mass: 790.31
• IUPAC Name: 7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole
• SMILES: C=C/C=C\c1ccc(-c2ccccc2)cc1-c1nc(-n2c3ccccc3c3c4ccccc4c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc32)nc2ccccc12
• InChI: InChI=1S/C58H38N4/c1-2-3-18-39-31-32-40(38-19-6-4-7-20-38)35-49(39)57-46-26-12-15-28-51(46)59-58(60-57)62-53-30-17-14-27-47(53)56-45-25-11-10-23-43(45)48(37-55(56)62)41-33-34-54-50(36-41)44-24-13-16-29-52(44)61(54)42-21-8-5-9-22-42/h2-37H,1H2/b18-3-
• InChIKey: SWRRBVHSFFXURQ-ZUWFHJRGSA-N
• XLogP: 15.18
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.97
LogP ≤ 5	15.18
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 7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole?

The IUPAC name of 7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole (CID 118637774) is 7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole.

What is the SMILES notation for 7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole?

The canonical SMILES for 7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole is C=C/C=C\c1ccc(-c2ccccc2)cc1-c1nc(-n2c3ccccc3c3c4ccccc4c(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc32)nc2ccccc12.

What is the InChIKey of 7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole?

The InChIKey is SWRRBVHSFFXURQ-ZUWFHJRGSA-N. The full InChI is InChI=1S/C58H38N4/c1-2-3-18-39-31-32-40(38-19-6-4-7-20-38)35-49(39)57-46-26-12-15-28-51(46)59-58(60-57)62-53-30-17-14-27-47(53)56-45-25-11-10-23-43(45)48(37-55(56)62)41-33-34-54-50(36-41)44-24-13-16-29-52(44)61(54)42-21-8-5-9-22-42/h2-37H,1H2/b18-3-.

What are the key properties of 7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole?

7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole has a molecular weight of 790.97 g/mol, XLogP of 15.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[(1Z)-buta-1,3-dienyl]-5-phenylphenyl]quinazolin-2-yl]-5-(9-phenylcarbazol-3-yl)benzo[c]carbazole is sourced from PubChem (CID 118637774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).