10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine

C41H36N4O — CID 176823199

About 10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine

10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine (PubChem CID 176823199) has the molecular formula C41H36N4O and a molecular weight of 606.80 g/mol. Its IUPAC name is 10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine.

Molecular Properties

• Compound Name: 10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine
• PubChem CID: 176823199
• Molecular Formula: C41H36N4O
• Molecular Weight: 606.80 g/mol
• Exact Mass: 606.33
• IUPAC Name: 10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine
• SMILES: [2H]C([2H])([2H])c1ccc2c(n1)c(C([2H])([2H])[2H])nc1c3cccc(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3oc21
• InChI: InChI=1S/C41H36N4O/c1-23(2)32-21-28(27-13-8-7-9-14-27)22-33(24(3)4)38(32)45-35-18-11-10-17-34(35)44-41(45)31-16-12-15-29-37-40(46-39(29)31)30-20-19-25(5)42-36(30)26(6)43-37/h7-24H,1-6H3/i5D3,6D3
• InChIKey: WDXUZAPMNKBKFW-SCPKHUGHSA-N
• XLogP: 11.07
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.80
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine?

The IUPAC name of 10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine (CID 176823199) is 10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine.

What is the SMILES notation for 10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine?

The canonical SMILES for 10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine is [2H]C([2H])([2H])c1ccc2c(n1)c(C([2H])([2H])[2H])nc1c3cccc(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3oc21.

What is the InChIKey of 10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine?

The InChIKey is WDXUZAPMNKBKFW-SCPKHUGHSA-N. The full InChI is InChI=1S/C41H36N4O/c1-23(2)32-21-28(27-13-8-7-9-14-27)22-33(24(3)4)38(32)45-35-18-11-10-17-34(35)44-41(45)31-16-12-15-29-37-40(46-39(29)31)30-20-19-25(5)42-36(30)26(6)43-37/h7-24H,1-6H3/i5D3,6D3.

What are the key properties of 10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine?

10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine has a molecular weight of 606.80 g/mol, XLogP of 11.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine is sourced from PubChem (CID 176823199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).