7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine

C40H34N4O — CID 176823263

About 7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine

7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine (PubChem CID 176823263) has the molecular formula C40H34N4O and a molecular weight of 589.76 g/mol. Its IUPAC name is 7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine.

Molecular Properties

• Compound Name: 7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine
• PubChem CID: 176823263
• Molecular Formula: C40H34N4O
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.29
• IUPAC Name: 7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine
• SMILES: [2H]C([2H])([2H])c1ccc2cc3oc4c(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)cccc4c3nc2n1
• InChI: InChI=1S/C40H34N4O/c1-23(2)31-20-28(26-12-7-6-8-13-26)21-32(24(3)4)37(31)44-34-17-10-9-16-33(34)42-40(44)30-15-11-14-29-36-35(45-38(29)30)22-27-19-18-25(5)41-39(27)43-36/h6-24H,1-5H3/i5D3
• InChIKey: KDVVWKGDHRNNGX-VPYROQPTSA-N
• XLogP: 10.76
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine?

The IUPAC name of 7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine (CID 176823263) is 7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine.

What is the SMILES notation for 7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine?

The canonical SMILES for 7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine is [2H]C([2H])([2H])c1ccc2cc3oc4c(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)cccc4c3nc2n1.

What is the InChIKey of 7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine?

The InChIKey is KDVVWKGDHRNNGX-VPYROQPTSA-N. The full InChI is InChI=1S/C40H34N4O/c1-23(2)31-20-28(26-12-7-6-8-13-26)21-32(24(3)4)37(31)44-34-17-10-9-16-33(34)42-40(44)30-15-11-14-29-36-35(45-38(29)30)22-27-19-18-25(5)41-39(27)43-36/h6-24H,1-5H3/i5D3.

What are the key properties of 7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine?

7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine has a molecular weight of 589.76 g/mol, XLogP of 10.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine is sourced from PubChem (CID 176823263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).