9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine

C41H36N4O — CID 176823656

About 9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine

9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine (PubChem CID 176823656) has the molecular formula C41H36N4O and a molecular weight of 606.80 g/mol. Its IUPAC name is 9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine.

Molecular Properties

• Compound Name: 9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine
• PubChem CID: 176823656
• Molecular Formula: C41H36N4O
• Molecular Weight: 606.80 g/mol
• Exact Mass: 606.33
• IUPAC Name: 9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine
• SMILES: [2H]C([2H])([2H])c1cc2nc3c(cc2c(C([2H])([2H])[2H])n1)oc1c(-c2nc4ccccc4n2-c2c(C(C)C)cc(-c4ccccc4)cc2C(C)C)cccc13
• InChI: InChI=1S/C41H36N4O/c1-23(2)31-20-28(27-13-8-7-9-14-27)21-32(24(3)4)39(31)45-36-18-11-10-17-34(36)44-41(45)30-16-12-15-29-38-37(46-40(29)30)22-33-26(6)42-25(5)19-35(33)43-38/h7-24H,1-6H3/i5D3,6D3
• InChIKey: GIAVPFYWAYSYAV-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 9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine?

The IUPAC name of 9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine (CID 176823656) is 9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine.

What is the SMILES notation for 9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine?

The canonical SMILES for 9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine is [2H]C([2H])([2H])c1cc2nc3c(cc2c(C([2H])([2H])[2H])n1)oc1c(-c2nc4ccccc4n2-c2c(C(C)C)cc(-c4ccccc4)cc2C(C)C)cccc13.

What is the InChIKey of 9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine?

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

What are the key properties of 9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine?

9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]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 9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine is sourced from PubChem (CID 176823656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).