2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole

C48H34N2 — CID 155323560

About 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole

2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole (PubChem CID 155323560) has the molecular formula C48H34N2 and a molecular weight of 638.81 g/mol. Its IUPAC name is 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole.

Molecular Properties

• Compound Name: 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole
• PubChem CID: 155323560
• Molecular Formula: C48H34N2
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.27
• IUPAC Name: 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole
• SMILES: C=C/C(=C\C=C/C)n1c(-c2ccc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)nc2ccccc21
• InChI: InChI=1S/C48H34N2/c1-3-5-18-39(4-2)50-45-22-13-12-21-44(45)49-48(50)38-27-28-42-43(31-38)47(37-26-24-33-15-7-9-17-35(33)30-37)41-20-11-10-19-40(41)46(42)36-25-23-32-14-6-8-16-34(32)29-36/h3-31H,2H2,1H3/b5-3-,39-18+
• InChIKey: QEYANCOLELKQOF-YFFDJZFRSA-N
• XLogP: 13.25
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole?

The IUPAC name of 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole (CID 155323560) is 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole.

What is the SMILES notation for 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole?

The canonical SMILES for 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole is C=C/C(=C\C=C/C)n1c(-c2ccc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)nc2ccccc21.

What is the InChIKey of 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole?

The InChIKey is QEYANCOLELKQOF-YFFDJZFRSA-N. The full InChI is InChI=1S/C48H34N2/c1-3-5-18-39(4-2)50-45-22-13-12-21-44(45)49-48(50)38-27-28-42-43(31-38)47(37-26-24-33-15-7-9-17-35(33)30-37)41-20-11-10-19-40(41)46(42)36-25-23-32-14-6-8-16-34(32)29-36/h3-31H,2H2,1H3/b5-3-,39-18+.

What are the key properties of 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole?

2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole has a molecular weight of 638.81 g/mol, XLogP of 13.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazole is sourced from PubChem (CID 155323560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).