7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole

C55H45N5O — CID 164749805

About 7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole

7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole (PubChem CID 164749805) has the molecular formula C55H45N5O and a molecular weight of 801.05 g/mol. Its IUPAC name is 7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole.

Molecular Properties

• Compound Name: 7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole
• PubChem CID: 164749805
• Molecular Formula: C55H45N5O
• Molecular Weight: 801.05 g/mol
• Exact Mass: 800.42
• IUPAC Name: 7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole
• SMILES: [2H]c1c(-c2ccccc2)c(N2CN(c3cccc(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6nc7ccccc7n6C([2H])([2H])[2H])c5c4)c3)c3ccccc32)c(-c2ccccc2)c([2H])c1C(C)(C)C
• InChI: InChI=1S/C55H45N5O/c1-55(2,3)39-32-45(37-18-7-5-8-19-37)53(46(33-39)38-20-9-6-10-21-38)59-36-58(50-28-15-16-29-51(50)59)40-22-17-23-41(34-40)61-42-30-31-44-43-24-11-13-26-48(43)60(52(44)35-42)54-56-47-25-12-14-27-49(47)57(54)4/h5-35H,36H2,1-4H3/i4D3,11D,13D,24D,26D,32D,33D
• InChIKey: YUKJNUUCZSRBTG-JRURVEIFSA-N
• XLogP: 14.34
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.05
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole?

The IUPAC name of 7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole (CID 164749805) is 7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole.

What is the SMILES notation for 7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole?

The canonical SMILES for 7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole is [2H]c1c(-c2ccccc2)c(N2CN(c3cccc(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6nc7ccccc7n6C([2H])([2H])[2H])c5c4)c3)c3ccccc32)c(-c2ccccc2)c([2H])c1C(C)(C)C.

What is the InChIKey of 7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole?

The InChIKey is YUKJNUUCZSRBTG-JRURVEIFSA-N. The full InChI is InChI=1S/C55H45N5O/c1-55(2,3)39-32-45(37-18-7-5-8-19-37)53(46(33-39)38-20-9-6-10-21-38)59-36-58(50-28-15-16-29-51(50)59)40-22-17-23-41(34-40)61-42-30-31-44-43-24-11-13-26-48(43)60(52(44)35-42)54-56-47-25-12-14-27-49(47)57(54)4/h5-35H,36H2,1-4H3/i4D3,11D,13D,24D,26D,32D,33D.

What are the key properties of 7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole?

7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole has a molecular weight of 801.05 g/mol, XLogP of 14.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole is sourced from PubChem (CID 164749805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).