2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole

C37H32N2 — CID 89364331

About 2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole

2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole (PubChem CID 89364331) has the molecular formula C37H32N2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole
• PubChem CID: 89364331
• Molecular Formula: C37H32N2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.26
• IUPAC Name: 2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole
• SMILES: C/C=C(\C=C/[C@@H]1CCC1C)c1c2ccccc2c(-c2nc3ccccc3n2-c2ccccc2)c2ccccc12
• InChI: InChI=1S/C37H32N2/c1-3-26(23-24-27-22-21-25(27)2)35-29-15-7-9-17-31(29)36(32-18-10-8-16-30(32)35)37-38-33-19-11-12-20-34(33)39(37)28-13-5-4-6-14-28/h3-20,23-25,27H,21-22H2,1-2H3/b24-23-,26-3+/t25?,27-/m0/s1
• InChIKey: WSMNFSCJPQIXTQ-IZIHOPDISA-N
• XLogP: 10.00
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	10.00
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-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole?

The IUPAC name of 2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole (CID 89364331) is 2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole is C/C=C(\C=C/[C@@H]1CCC1C)c1c2ccccc2c(-c2nc3ccccc3n2-c2ccccc2)c2ccccc12.

What is the InChIKey of 2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole?

The InChIKey is WSMNFSCJPQIXTQ-IZIHOPDISA-N. The full InChI is InChI=1S/C37H32N2/c1-3-26(23-24-27-22-21-25(27)2)35-29-15-7-9-17-31(29)36(32-18-10-8-16-30(32)35)37-38-33-19-11-12-20-34(33)39(37)28-13-5-4-6-14-28/h3-20,23-25,27H,21-22H2,1-2H3/b24-23-,26-3+/t25?,27-/m0/s1.

What are the key properties of 2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole?

2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole has a molecular weight of 504.68 g/mol, XLogP of 10.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[(1Z,3E)-1-[(1R)-2-methylcyclobutyl]penta-1,3-dien-3-yl]anthracen-9-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 89364331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).