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

C38H40N3OP — CID 172542795

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

6-[1-[4-di(propan-2-yl)phosphanyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile (PubChem CID 172542795) has the molecular formula C38H40N3OP and a molecular weight of 585.73 g/mol. Its IUPAC name is 6-[1-[4-di(propan-2-yl)phosphanyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[4-di(propan-2-yl)phosphanyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile
• PubChem CID: 172542795
• Molecular Formula: C38H40N3OP
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.29
• IUPAC Name: 6-[1-[4-di(propan-2-yl)phosphanyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile
• SMILES: CC(C)c1cc(P(C(C)C)C(C)C)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(C#N)ccc23)nc2ccccc21
• InChI: InChI=1S/C38H40N3OP/c1-22(2)31-19-27(43(24(5)6)25(7)8)20-32(23(3)4)36(31)41-34-15-10-9-14-33(34)40-38(41)30-13-11-12-29-28-17-16-26(21-39)18-35(28)42-37(29)30/h9-20,22-25H,1-8H3
• InChIKey: NXYBFNWFYGPWCC-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 54.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[1-[4-di(propan-2-yl)phosphanyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile (CID 172542795) is 6-[1-[4-di(propan-2-yl)phosphanyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile.

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

The canonical SMILES for 6-[1-[4-di(propan-2-yl)phosphanyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile is CC(C)c1cc(P(C(C)C)C(C)C)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(C#N)ccc23)nc2ccccc21.

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

The InChIKey is NXYBFNWFYGPWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N3OP/c1-22(2)31-19-27(43(24(5)6)25(7)8)20-32(23(3)4)36(31)41-34-15-10-9-14-33(34)40-38(41)30-13-11-12-29-28-17-16-26(21-39)18-35(28)42-37(29)30/h9-20,22-25H,1-8H3.

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

6-[1-[4-di(propan-2-yl)phosphanyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile has a molecular weight of 585.73 g/mol, XLogP of 10.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[4-di(propan-2-yl)phosphanyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 172542795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).