2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole

C48H36N2 — CID 166656819

About 2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole

2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole (PubChem CID 166656819) has the molecular formula C48H36N2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole
• PubChem CID: 166656819
• Molecular Formula: C48H36N2
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.29
• IUPAC Name: 2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole
• SMILES: C/C=C\C=C1\C=C(c2c3ccccc3c(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5nc6ccccc6n5C)cc4)ccc23)C=CC1
• InChI: InChI=1S/C48H36N2/c1-3-4-12-32-13-11-16-38(29-32)46-40-17-7-8-18-41(40)47(39-26-23-33-14-5-6-15-36(33)30-39)43-31-37(27-28-42(43)46)34-21-24-35(25-22-34)48-49-44-19-9-10-20-45(44)50(48)2/h3-12,14-31H,13H2,1-2H3/b4-3-,32-12+
• InChIKey: GQXFULAIQOSPKQ-QPGLQNMNSA-N
• XLogP: 12.88
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole?

The IUPAC name of 2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole (CID 166656819) is 2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole.

What is the SMILES notation for 2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole?

The canonical SMILES for 2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole is C/C=C\C=C1\C=C(c2c3ccccc3c(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5nc6ccccc6n5C)cc4)ccc23)C=CC1.

What is the InChIKey of 2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole?

The InChIKey is GQXFULAIQOSPKQ-QPGLQNMNSA-N. The full InChI is InChI=1S/C48H36N2/c1-3-4-12-32-13-11-16-38(29-32)46-40-17-7-8-18-41(40)47(39-26-23-33-14-5-6-15-36(33)30-39)43-31-37(27-28-42(43)46)34-21-24-35(25-22-34)48-49-44-19-9-10-20-45(44)50(48)2/h3-12,14-31H,13H2,1-2H3/b4-3-,32-12+.

What are the key properties of 2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole?

2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole has a molecular weight of 640.83 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-[(3E)-3-[(Z)-but-2-enylidene]cyclohexa-1,5-dien-1-yl]-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-methylbenzimidazole is sourced from PubChem (CID 166656819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).