8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine

C44H39N3O — CID 156667612

About 8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine

8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 156667612) has the molecular formula C44H39N3O and a molecular weight of 625.82 g/mol. Its IUPAC name is 8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 156667612
• Molecular Formula: C44H39N3O
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.31
• IUPAC Name: 8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine
• SMILES: CC(C)(C)c1cc(-c2ccccc2)ccc1-n1c(-c2cccc3c2oc2nc(CC4CCCC4)ccc23)nc2ccc3ccccc3c21
• InChI: InChI=1S/C44H39N3O/c1-44(2,3)37-27-31(29-14-5-4-6-15-29)21-25-39(37)47-40-33-17-10-9-16-30(33)20-24-38(40)46-42(47)36-19-11-18-34-35-23-22-32(26-28-12-7-8-13-28)45-43(35)48-41(34)36/h4-6,9-11,14-25,27-28H,7-8,12-13,26H2,1-3H3
• InChIKey: MKBGYRJXNOBZNV-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine (CID 156667612) is 8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine is CC(C)(C)c1cc(-c2ccccc2)ccc1-n1c(-c2cccc3c2oc2nc(CC4CCCC4)ccc23)nc2ccc3ccccc3c21.

What is the InChIKey of 8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is MKBGYRJXNOBZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N3O/c1-44(2,3)37-27-31(29-14-5-4-6-15-29)21-25-39(37)47-40-33-17-10-9-16-30(33)20-24-38(40)46-42(47)36-19-11-18-34-35-23-22-32(26-28-12-7-8-13-28)45-43(35)48-41(34)36/h4-6,9-11,14-25,27-28H,7-8,12-13,26H2,1-3H3.

What are the key properties of 8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine?

8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 625.82 g/mol, XLogP of 11.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 156667612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).