2-[(1Z)-buta-1,3-dienyl]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole

C52H34N4 — CID 118637396

About 2-[(1Z)-buta-1,3-dienyl]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole

2-[(1Z)-buta-1,3-dienyl]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 118637396) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

• Compound Name: 2-[(1Z)-buta-1,3-dienyl]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole
• PubChem CID: 118637396
• Molecular Formula: C52H34N4
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.28
• IUPAC Name: 2-[(1Z)-buta-1,3-dienyl]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole
• SMILES: C=C/C=C\c1cc2c(cc1-c1ccc3c(c1)c1ccccc1n3-c1ccccc1)c1ccccc1n2-c1ncc2c(-c3ccc4ccccc4c3)cccc2n1
• InChI: InChI=1S/C52H34N4/c1-2-3-14-36-31-51-45(32-43(36)38-27-28-50-44(30-38)41-19-9-11-23-48(41)55(50)39-17-5-4-6-18-39)42-20-10-12-24-49(42)56(51)52-53-33-46-40(21-13-22-47(46)54-52)37-26-25-34-15-7-8-16-35(34)29-37/h2-33H,1H2/b14-3-
• InChIKey: FZYPGDYWWSUOJI-BNNQUZSASA-N
• XLogP: 13.51
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.87
LogP ≤ 5	13.51
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]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole?

The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole (CID 118637396) is 2-[(1Z)-buta-1,3-dienyl]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole.

What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole?

The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole is C=C/C=C\c1cc2c(cc1-c1ccc3c(c1)c1ccccc1n3-c1ccccc1)c1ccccc1n2-c1ncc2c(-c3ccc4ccccc4c3)cccc2n1.

What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole?

The InChIKey is FZYPGDYWWSUOJI-BNNQUZSASA-N. The full InChI is InChI=1S/C52H34N4/c1-2-3-14-36-31-51-45(32-43(36)38-27-28-50-44(30-38)41-19-9-11-23-48(41)55(50)39-17-5-4-6-18-39)42-20-10-12-24-49(42)56(51)52-53-33-46-40(21-13-22-47(46)54-52)37-26-25-34-15-7-8-16-35(34)29-37/h2-33H,1H2/b14-3-.

What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole?

2-[(1Z)-buta-1,3-dienyl]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 714.87 g/mol, XLogP of 13.51, 6 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]-9-(5-naphthalen-2-ylquinazolin-2-yl)-3-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 118637396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).