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)-1,2,3,4,5,6-hexadeuteriocarbazole

C60H58N4O — CID 170780367

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)-1,2,3,4,5,6-hexadeuteriocarbazole

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)-1,2,3,4,5,6-hexadeuteriocarbazole (PubChem CID 170780367) has the molecular formula C60H58N4O and a molecular weight of 868.25 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)-1,2,3,4,5,6-hexadeuteriocarbazole.

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)-1,2,3,4,5,6-hexadeuteriocarbazole
• PubChem CID: 170780367
• Molecular Formula: C60H58N4O
• Molecular Weight: 868.25 g/mol
• Exact Mass: 867.57
• 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)-1,2,3,4,5,6-hexadeuteriocarbazole
• 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([2H])c([2H])c([2H])c32)c([2H])c(C(C)(C)C)c1[2H]
• InChI: InChI=1S/C60H58N4O/c1-58(2,3)42-22-17-21-41(33-42)51-35-44(60(7,8)9)34-50(40-19-11-10-12-20-40)57(51)63-39-62(53-27-15-16-28-54(53)63)45-23-18-24-46(37-45)65-47-29-30-49-48-25-13-14-26-52(48)64(55(49)38-47)56-36-43(31-32-61-56)59(4,5)6/h10-38H,39H2,1-9H3/i10D,11D,12D,13D,14D,18D,19D,20D,23D,24D,25D,26D,29D,30D,31D,32D,36D
• InChIKey: QBVYYSJONDEVGS-YXFUJCPHSA-N
• XLogP: 16.44
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.25
LogP ≤ 5	16.44
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)-1,2,3,4,5,6-hexadeuteriocarbazole?

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)-1,2,3,4,5,6-hexadeuteriocarbazole (CID 170780367) 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)-1,2,3,4,5,6-hexadeuteriocarbazole.

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)-1,2,3,4,5,6-hexadeuteriocarbazole?

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)-1,2,3,4,5,6-hexadeuteriocarbazole 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([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)-1,2,3,4,5,6-hexadeuteriocarbazole?

The InChIKey is QBVYYSJONDEVGS-YXFUJCPHSA-N. The full InChI is InChI=1S/C60H58N4O/c1-58(2,3)42-22-17-21-41(33-42)51-35-44(60(7,8)9)34-50(40-19-11-10-12-20-40)57(51)63-39-62(53-27-15-16-28-54(53)63)45-23-18-24-46(37-45)65-47-29-30-49-48-25-13-14-26-52(48)64(55(49)38-47)56-36-43(31-32-61-56)59(4,5)6/h10-38H,39H2,1-9H3/i10D,11D,12D,13D,14D,18D,19D,20D,23D,24D,25D,26D,29D,30D,31D,32D,36D.

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)-1,2,3,4,5,6-hexadeuteriocarbazole?

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)-1,2,3,4,5,6-hexadeuteriocarbazole has a molecular weight of 868.25 g/mol, XLogP of 16.44, 7 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)-1,2,3,4,5,6-hexadeuteriocarbazole is sourced from PubChem (CID 170780367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).