9-(4-tert-butyl-2-pyridinyl)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole

C67H72N4O — CID 177128650

About 9-(4-tert-butyl-2-pyridinyl)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 177128650) has the molecular formula C67H72N4O and a molecular weight of 952.36 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
• PubChem CID: 177128650
• Molecular Formula: C67H72N4O
• Molecular Weight: 952.36 g/mol
• Exact Mass: 951.59
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
• SMILES: [2H]c1c([2H])c(-c2ccccc2)c(N2CN(c3cccc(Oc4ccc5c6cc(CCC)c(CC(C)C)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1[2H]
• InChI: InChI=1S/C67H72N4O/c1-13-21-46-37-58-57-31-30-54(42-62(57)71(61(58)38-47(46)34-44(2)3)63-40-49(32-33-68-63)65(4,5)6)72-53-25-19-24-52(41-53)69-43-70(60-29-18-17-28-59(60)69)64-55(45-22-15-14-16-23-45)26-20-27-56(64)48-35-50(66(7,8)9)39-51(36-48)67(10,11)12/h14-20,22-33,35-42,44H,13,21,34,43H2,1-12H3/i20D,26D,27D
• InChIKey: AMMYFQLJYGIHJU-WZHSKYOKSA-N
• XLogP: 18.60
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.36
LogP ≤ 5	18.60
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)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 177128650) is 9-(4-tert-butyl-2-pyridinyl)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole is [2H]c1c([2H])c(-c2ccccc2)c(N2CN(c3cccc(Oc4ccc5c6cc(CCC)c(CC(C)C)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1[2H].

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole?

The InChIKey is AMMYFQLJYGIHJU-WZHSKYOKSA-N. The full InChI is InChI=1S/C67H72N4O/c1-13-21-46-37-58-57-31-30-54(42-62(57)71(61(58)38-47(46)34-44(2)3)63-40-49(32-33-68-63)65(4,5)6)72-53-25-19-24-52(41-53)69-43-70(60-29-18-17-28-59(60)69)64-55(45-22-15-14-16-23-45)26-20-27-56(64)48-35-50(66(7,8)9)39-51(36-48)67(10,11)12/h14-20,22-33,35-42,44H,13,21,34,43H2,1-12H3/i20D,26D,27D.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 952.36 g/mol, XLogP of 18.60, 11 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)-2-(2-methylpropyl)-3-propyl-7-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 177128650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).