2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol

C40H35N3O — CID 158148668

About 2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol

2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol (PubChem CID 158148668) has the molecular formula C40H35N3O and a molecular weight of 578.77 g/mol. Its IUPAC name is 2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol.

Molecular Properties

• Compound Name: 2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol
• PubChem CID: 158148668
• Molecular Formula: C40H35N3O
• Molecular Weight: 578.77 g/mol
• Exact Mass: 578.31
• IUPAC Name: 2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol
• SMILES: [2H]C(C)(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2cccc(-c3cc4ccccc4c(-c4ccccc4O)n3)c2)nc2ccccc21
• InChI: InChI=1S/C40H35N3O/c1-25(2)30-18-12-19-31(26(3)4)39(30)43-36-21-9-8-20-34(36)42-40(43)29-15-11-14-28(23-29)35-24-27-13-5-6-16-32(27)38(41-35)33-17-7-10-22-37(33)44/h5-26,44H,1-4H3/i1D3,25D,26D
• InChIKey: CQRFFOWEXPGDMB-CBDGJNONSA-N
• XLogP: 10.53
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.77
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol?

The IUPAC name of 2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol (CID 158148668) is 2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol.

What is the SMILES notation for 2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol?

The canonical SMILES for 2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol is [2H]C(C)(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2cccc(-c3cc4ccccc4c(-c4ccccc4O)n3)c2)nc2ccccc21.

What is the InChIKey of 2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol?

The InChIKey is CQRFFOWEXPGDMB-CBDGJNONSA-N. The full InChI is InChI=1S/C40H35N3O/c1-25(2)30-18-12-19-31(26(3)4)39(30)43-36-21-9-8-20-34(36)42-40(43)29-15-11-14-28(23-29)35-24-27-13-5-6-16-32(27)38(41-35)33-17-7-10-22-37(33)44/h5-26,44H,1-4H3/i1D3,25D,26D.

What are the key properties of 2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol?

2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol has a molecular weight of 578.77 g/mol, XLogP of 10.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol is sourced from PubChem (CID 158148668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).