7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C66H62N4O — CID 170780282

About 7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole

7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 170780282) has the molecular formula C66H62N4O and a molecular weight of 948.38 g/mol. Its IUPAC name is 7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 170780282
• Molecular Formula: C66H62N4O
• Molecular Weight: 948.38 g/mol
• Exact Mass: 947.62
• IUPAC Name: 7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1nc(-n2c3cc(Oc4cc(N5CN(c6c(-c7cccc(C(C)(C)C)c7)cc(C(C)(C)C)cc6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc65)c([2H])c([2H])c4[2H])c([2H])c([2H])c3c3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c32)c([2H])c(C(C)(C)C)c1[2H]
• InChI: InChI=1S/C66H62N4O/c1-64(2,3)48-25-18-24-47(36-48)56-39-50(66(7,8)9)38-55(45-22-14-11-15-23-45)63(56)69-43-68(59-28-16-17-29-60(59)69)51-26-19-27-52(41-51)71-53-31-32-54-57-37-46(44-20-12-10-13-21-44)30-33-58(57)70(61(54)42-53)62-40-49(34-35-67-62)65(4,5)6/h10-42H,43H2,1-9H3/i10D,11D,12D,13D,14D,15D,19D,20D,21D,22D,23D,26D,27D,30D,31D,32D,33D,34D,35D,37D,40D
• InChIKey: VXRSHMHOOMPYPM-VKBICOODSA-N
• XLogP: 18.11
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.38
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The IUPAC name of 7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 170780282) is 7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

What is the SMILES notation for 7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The canonical SMILES for 7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1nc(-n2c3cc(Oc4cc(N5CN(c6c(-c7cccc(C(C)(C)C)c7)cc(C(C)(C)C)cc6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6ccccc65)c([2H])c([2H])c4[2H])c([2H])c([2H])c3c3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c32)c([2H])c(C(C)(C)C)c1[2H].

What is the InChIKey of 7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The InChIKey is VXRSHMHOOMPYPM-VKBICOODSA-N. The full InChI is InChI=1S/C66H62N4O/c1-64(2,3)48-25-18-24-47(36-48)56-39-50(66(7,8)9)38-55(45-22-14-11-15-23-45)63(56)69-43-68(59-28-16-17-29-60(59)69)51-26-19-27-52(41-51)71-53-31-32-54-57-37-46(44-20-12-10-13-21-44)30-33-58(57)70(61(54)42-53)62-40-49(34-35-67-62)65(4,5)6/h10-42H,43H2,1-9H3/i10D,11D,12D,13D,14D,15D,19D,20D,21D,22D,23D,26D,27D,30D,31D,32D,33D,34D,35D,37D,40D.

What are the key properties of 7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 948.38 g/mol, XLogP of 18.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-2,3,4-trideuteriophenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,4,5,6-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 170780282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).