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

C53H44N4O — CID 164749880

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

9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-deuterio-5-[3-[3,5-dideuterio-2,6-diphenyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 164749880) has the molecular formula C53H44N4O and a molecular weight of 763.02 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-deuterio-5-[3-[3,5-dideuterio-2,6-diphenyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-deuterio-5-[3-[3,5-dideuterio-2,6-diphenyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
• PubChem CID: 164749880
• Molecular Formula: C53H44N4O
• Molecular Weight: 763.02 g/mol
• Exact Mass: 762.41
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-deuterio-5-[3-[3,5-dideuterio-2,6-diphenyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
• SMILES: [2H]c1cc(Oc2ccc3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4ccccc4)c([2H])c(C([2H])([2H])[2H])c([2H])c3-c3ccccc3)c3ccccc32)c1
• InChI: InChI=1S/C53H44N4O/c1-36-30-45(37-16-7-5-8-17-37)52(46(31-36)38-18-9-6-10-19-38)56-35-55(48-24-13-14-25-49(48)56)40-20-15-21-41(33-40)58-42-26-27-44-43-22-11-12-23-47(43)57(50(44)34-42)51-32-39(28-29-54-51)53(2,3)4/h5-34H,35H2,1-4H3/i1D3,11D,12D,15D,22D,23D,30D,31D
• InChIKey: ZFPVDEXMQVQXDJ-ABGKTGIASA-N
• XLogP: 14.16
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.02
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-deuterio-5-[3-[3,5-dideuterio-2,6-diphenyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 164749880) is 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-deuterio-5-[3-[3,5-dideuterio-2,6-diphenyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-deuterio-5-[3-[3,5-dideuterio-2,6-diphenyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole is [2H]c1cc(Oc2ccc3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4ccccc4)c([2H])c(C([2H])([2H])[2H])c([2H])c3-c3ccccc3)c3ccccc32)c1.

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

The InChIKey is ZFPVDEXMQVQXDJ-ABGKTGIASA-N. The full InChI is InChI=1S/C53H44N4O/c1-36-30-45(37-16-7-5-8-17-37)52(46(31-36)38-18-9-6-10-19-38)56-35-55(48-24-13-14-25-49(48)56)40-20-15-21-41(33-40)58-42-26-27-44-43-22-11-12-23-47(43)57(50(44)34-42)51-32-39(28-29-54-51)53(2,3)4/h5-34H,35H2,1-4H3/i1D3,11D,12D,15D,22D,23D,30D,31D.

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

9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-deuterio-5-[3-[3,5-dideuterio-2,6-diphenyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 763.02 g/mol, XLogP of 14.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-deuterio-5-[3-[3,5-dideuterio-2,6-diphenyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 164749880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).