2-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole

C42H29N3 — CID 143548326

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole

2-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole (PubChem CID 143548326) has the molecular formula C42H29N3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole
• PubChem CID: 143548326
• Molecular Formula: C42H29N3
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.24
• IUPAC Name: 2-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole
• SMILES: C=C/C=C(\C=C)c1nc2ccccc2n1-c1cccc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)n1
• InChI: InChI=1S/C42H29N3/c1-3-14-28(4-2)42-44-36-21-11-12-23-38(36)45(42)39-24-13-22-37(43-39)41-34-19-9-7-17-32(34)40(33-18-8-10-20-35(33)41)31-26-25-29-15-5-6-16-30(29)27-31/h3-27H,1-2H2/b28-14+
• InChIKey: FAQAUDIJEAVMGG-CCVNUDIWSA-N
• XLogP: 10.97
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole?

The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole (CID 143548326) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole.

What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole?

The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole is C=C/C=C(\C=C)c1nc2ccccc2n1-c1cccc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)n1.

What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole?

The InChIKey is FAQAUDIJEAVMGG-CCVNUDIWSA-N. The full InChI is InChI=1S/C42H29N3/c1-3-14-28(4-2)42-44-36-21-11-12-23-38(36)45(42)39-24-13-22-37(43-39)41-34-19-9-7-17-32(34)40(33-18-8-10-20-35(33)41)31-26-25-29-15-5-6-16-30(29)27-31/h3-27H,1-2H2/b28-14+.

What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole?

2-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole has a molecular weight of 575.72 g/mol, XLogP of 10.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-1-[6-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]benzimidazole is sourced from PubChem (CID 143548326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).