2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole

C54H38N2 — CID 166852058

About 2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole

2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 166852058) has the molecular formula C54H38N2 and a molecular weight of 714.91 g/mol. Its IUPAC name is 2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 166852058
• Molecular Formula: C54H38N2
• Molecular Weight: 714.91 g/mol
• Exact Mass: 714.30
• IUPAC Name: 2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole
• SMILES: C=Cc1c(/C=C(\C)c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c(-c2ccc3ccccc3c2)c2ccccc2c1-c1ccc2ccccc2c1
• InChI: InChI=1S/C54H38N2/c1-3-46-49(33-36(2)37-25-29-40(30-26-37)54-55-50-23-13-14-24-51(50)56(54)45-19-5-4-6-20-45)53(44-32-28-39-16-8-10-18-42(39)35-44)48-22-12-11-21-47(48)52(46)43-31-27-38-15-7-9-17-41(38)34-43/h3-35H,1H2,2H3/b36-33+
• InChIKey: DLVMZXYVZDNQEP-PKUSAGTQSA-N
• XLogP: 14.69
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.91
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole (CID 166852058) is 2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole is C=Cc1c(/C=C(\C)c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c(-c2ccc3ccccc3c2)c2ccccc2c1-c1ccc2ccccc2c1.

What is the InChIKey of 2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole?

The InChIKey is DLVMZXYVZDNQEP-PKUSAGTQSA-N. The full InChI is InChI=1S/C54H38N2/c1-3-46-49(33-36(2)37-25-29-40(30-26-37)54-55-50-23-13-14-24-51(50)56(54)45-19-5-4-6-20-45)53(44-32-28-39-16-8-10-18-42(39)35-44)48-22-12-11-21-47(48)52(46)43-31-27-38-15-7-9-17-41(38)34-43/h3-35H,1H2,2H3/b36-33+.

What are the key properties of 2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole?

2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 714.91 g/mol, XLogP of 14.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-1-(3-ethenyl-1,4-dinaphthalen-2-ylnaphthalen-2-yl)prop-1-en-2-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 166852058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).