N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine

C59H57N5 — CID 158436050

About N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine

N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine (PubChem CID 158436050) has the molecular formula C59H57N5 and a molecular weight of 836.14 g/mol. Its IUPAC name is N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine.

Molecular Properties

• Compound Name: N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine
• PubChem CID: 158436050
• Molecular Formula: C59H57N5
• Molecular Weight: 836.14 g/mol
• Exact Mass: 835.46
• IUPAC Name: N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine
• SMILES: CN(c1cccc(N2CN(c3cc(C(C)(C)c4ccccc4)cc(C(C)(C)c4ccccc4)c3)c3ccccc32)c1)c1ccc2c3ccccc3n(-c3cc(C(C)(C)C)ccn3)c2c1
• InChI: InChI=1S/C59H57N5/c1-57(2,3)43-32-33-60-56(37-43)64-52-27-16-15-26-50(52)51-31-30-47(39-55(51)64)61(8)46-24-19-25-48(38-46)62-40-63(54-29-18-17-28-53(54)62)49-35-44(58(4,5)41-20-11-9-12-21-41)34-45(36-49)59(6,7)42-22-13-10-14-23-42/h9-39H,40H2,1-8H3
• InChIKey: NIBAACXHDUEUJF-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 27.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.14
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine?

The IUPAC name of N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine (CID 158436050) is N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine.

What is the SMILES notation for N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine?

The canonical SMILES for N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine is CN(c1cccc(N2CN(c3cc(C(C)(C)c4ccccc4)cc(C(C)(C)c4ccccc4)c3)c3ccccc32)c1)c1ccc2c3ccccc3n(-c3cc(C(C)(C)C)ccn3)c2c1.

What is the InChIKey of N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine?

The InChIKey is NIBAACXHDUEUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57N5/c1-57(2,3)43-32-33-60-56(37-43)64-52-27-16-15-26-50(52)51-31-30-47(39-55(51)64)61(8)46-24-19-25-48(38-46)62-40-63(54-29-18-17-28-53(54)62)49-35-44(58(4,5)41-20-11-9-12-21-41)34-45(36-49)59(6,7)42-22-13-10-14-23-42/h9-39H,40H2,1-8H3.

What are the key properties of N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine?

N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine has a molecular weight of 836.14 g/mol, XLogP of 15.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenyl]-9-(4-tert-butyl-2-pyridinyl)-N-methylcarbazol-2-amine is sourced from PubChem (CID 158436050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).