3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile

C50H39N3O — CID 171461592

About 3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile

3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile (PubChem CID 171461592) has the molecular formula C50H39N3O and a molecular weight of 697.88 g/mol. Its IUPAC name is 3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile
• PubChem CID: 171461592
• Molecular Formula: C50H39N3O
• Molecular Weight: 697.88 g/mol
• Exact Mass: 697.31
• IUPAC Name: 3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile
• SMILES: CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(-c4cccc(C#N)c4)ccc23)nc2ccccc21
• InChI: InChI=1S/C50H39N3O/c1-31(2)43-27-39(36-22-20-35(21-23-36)34-13-6-5-7-14-34)28-44(32(3)4)48(43)53-46-19-9-8-18-45(46)52-50(53)42-17-11-16-41-40-25-24-38(29-47(40)54-49(41)42)37-15-10-12-33(26-37)30-51/h5-29,31-32H,1-4H3
• InChIKey: UPMJUQPRUPWCQZ-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 54.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.88
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile?

The IUPAC name of 3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile (CID 171461592) is 3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile.

What is the SMILES notation for 3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile?

The canonical SMILES for 3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(-c4cccc(C#N)c4)ccc23)nc2ccccc21.

What is the InChIKey of 3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile?

The InChIKey is UPMJUQPRUPWCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N3O/c1-31(2)43-27-39(36-22-20-35(21-23-36)34-13-6-5-7-14-34)28-44(32(3)4)48(43)53-46-19-9-8-18-45(46)52-50(53)42-17-11-16-41-40-25-24-38(29-47(40)54-49(41)42)37-15-10-12-33(26-37)30-51/h5-29,31-32H,1-4H3.

What are the key properties of 3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile?

3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile has a molecular weight of 697.88 g/mol, XLogP of 13.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile is sourced from PubChem (CID 171461592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).