2-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C57H49N5O — CID 164749872

About 2-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 164749872) has the molecular formula C57H49N5O and a molecular weight of 822.07 g/mol. Its IUPAC name is 2-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 164749872
• Molecular Formula: C57H49N5O
• Molecular Weight: 822.07 g/mol
• Exact Mass: 821.41
• IUPAC Name: 2-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]c1c(-c2ccccc2)c(N2CN(c3cc([N+]#[C-])cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c(-c2ccccc2)c([2H])c1C(C)(C)C
• InChI: InChI=1S/C57H49N5O/c1-56(2,3)40-28-29-59-54(32-40)62-50-23-15-14-22-46(50)47-27-26-44(36-53(47)62)63-45-34-42(58-7)33-43(35-45)60-37-61(52-25-17-16-24-51(52)60)55-48(38-18-10-8-11-19-38)30-41(57(4,5)6)31-49(55)39-20-12-9-13-21-39/h8-36H,37H2,1-6H3/i30D,31D
• InChIKey: IBCAIHGFLMCWRK-HFSWBBRHSA-N
• XLogP: 15.70
• TPSA: 37.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.07
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 164749872) is 2-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]c1c(-c2ccccc2)c(N2CN(c3cc([N+]#[C-])cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c(-c2ccccc2)c([2H])c1C(C)(C)C.

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

The InChIKey is IBCAIHGFLMCWRK-HFSWBBRHSA-N. The full InChI is InChI=1S/C57H49N5O/c1-56(2,3)40-28-29-59-54(32-40)62-50-23-15-14-22-46(50)47-27-26-44(36-53(47)62)63-45-34-42(58-7)33-43(35-45)60-37-61(52-25-17-16-24-51(52)60)55-48(38-18-10-8-11-19-38)30-41(57(4,5)6)31-49(55)39-20-12-9-13-21-39/h8-36H,37H2,1-6H3/i30D,31D.

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

2-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 822.07 g/mol, XLogP of 15.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 164749872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).