6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile

C38H39N3O — CID 168730981

About 6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile

6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile (PubChem CID 168730981) has the molecular formula C38H39N3O and a molecular weight of 555.76 g/mol. Its IUPAC name is 6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile
• PubChem CID: 168730981
• Molecular Formula: C38H39N3O
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.32
• IUPAC Name: 6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile
• SMILES: [2H]C([2H])(c1cc(C(C)C)c(-n2c(-c3c(C)ccc4c3oc3cc(C#N)ccc34)nc3ccccc32)c(C(C)C)c1)C(C)(C)C
• InChI: InChI=1S/C38H39N3O/c1-22(2)29-17-26(20-38(6,7)8)18-30(23(3)4)35(29)41-32-12-10-9-11-31(32)40-37(41)34-24(5)13-15-28-27-16-14-25(21-39)19-33(27)42-36(28)34/h9-19,22-23H,20H2,1-8H3/i20D2
• InChIKey: WJIKLZPFOMULFJ-FCLBBQIASA-N
• XLogP: 10.61
• TPSA: 54.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile?

The IUPAC name of 6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile (CID 168730981) is 6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile.

What is the SMILES notation for 6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile?

The canonical SMILES for 6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile is [2H]C([2H])(c1cc(C(C)C)c(-n2c(-c3c(C)ccc4c3oc3cc(C#N)ccc34)nc3ccccc32)c(C(C)C)c1)C(C)(C)C.

What is the InChIKey of 6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile?

The InChIKey is WJIKLZPFOMULFJ-FCLBBQIASA-N. The full InChI is InChI=1S/C38H39N3O/c1-22(2)29-17-26(20-38(6,7)8)18-30(23(3)4)35(29)41-32-12-10-9-11-31(32)40-37(41)34-24(5)13-15-28-27-16-14-25(21-39)19-33(27)42-36(28)34/h9-19,22-23H,20H2,1-8H3/i20D2.

What are the key properties of 6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile?

6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 555.76 g/mol, XLogP of 10.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 168730981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).