2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole

C40H30N2 — CID 170001733

About 2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole

2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole (PubChem CID 170001733) has the molecular formula C40H30N2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole
• PubChem CID: 170001733
• Molecular Formula: C40H30N2
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.24
• IUPAC Name: 2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole
• SMILES: C=C/C=C\c1c(C)c(-c2ccccc2)c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2c1-c1ccccc1
• InChI: InChI=1S/C40H30N2/c1-3-4-22-33-28(2)38(29-16-8-5-9-17-29)34-26-25-31(27-35(34)39(33)30-18-10-6-11-19-30)40-41-36-23-14-15-24-37(36)42(40)32-20-12-7-13-21-32/h3-27H,1H2,2H3/b22-4-
• InChIKey: QYBBQFUFBPGNAN-OZDWGKQUSA-N
• XLogP: 10.69
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole?

The IUPAC name of 2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole (CID 170001733) is 2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole is C=C/C=C\c1c(C)c(-c2ccccc2)c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2c1-c1ccccc1.

What is the InChIKey of 2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole?

The InChIKey is QYBBQFUFBPGNAN-OZDWGKQUSA-N. The full InChI is InChI=1S/C40H30N2/c1-3-4-22-33-28(2)38(29-16-8-5-9-17-29)34-26-25-31(27-35(34)39(33)30-18-10-6-11-19-30)40-41-36-23-14-15-24-37(36)42(40)32-20-12-7-13-21-32/h3-27H,1H2,2H3/b22-4-.

What are the key properties of 2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole?

2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole has a molecular weight of 538.69 g/mol, XLogP of 10.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 170001733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).