N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine

C64H59N5 — CID 158993975

About N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine

N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine (PubChem CID 158993975) has the molecular formula C64H59N5 and a molecular weight of 898.21 g/mol. Its IUPAC name is N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine.

Molecular Properties

• Compound Name: N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine
• PubChem CID: 158993975
• Molecular Formula: C64H59N5
• Molecular Weight: 898.21 g/mol
• Exact Mass: 897.48
• IUPAC Name: N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine
• SMILES: CC(C)(C)c1cc(N2CN(c3cccc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6cc(C(C)(c7ccccc7)c7ccccc7)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C64H59N5/c1-62(2,3)48-38-49(63(4,5)6)40-54(39-48)67-44-66(58-32-19-20-33-59(58)67)51-28-21-29-52(42-51)68(50-26-15-10-16-27-50)53-34-35-56-55-30-17-18-31-57(55)69(60(56)43-53)61-41-47(36-37-65-61)64(7,45-22-11-8-12-23-45)46-24-13-9-14-25-46/h8-43H,44H2,1-7H3
• InChIKey: NQEJGIXJEIPPIO-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 27.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.21
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine?

The IUPAC name of N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine (CID 158993975) is N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine.

What is the SMILES notation for N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine?

The canonical SMILES for N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine is CC(C)(C)c1cc(N2CN(c3cccc(N(c4ccccc4)c4ccc5c6ccccc6n(-c6cc(C(C)(c7ccccc7)c7ccccc7)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine?

The InChIKey is NQEJGIXJEIPPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H59N5/c1-62(2,3)48-38-49(63(4,5)6)40-54(39-48)67-44-66(58-32-19-20-33-59(58)67)51-28-21-29-52(42-51)68(50-26-15-10-16-27-50)53-34-35-56-55-30-17-18-31-57(55)69(60(56)43-53)61-41-47(36-37-65-61)64(7,45-22-11-8-12-23-45)46-24-13-9-14-25-46/h8-43H,44H2,1-7H3.

What are the key properties of N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine?

N-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine has a molecular weight of 898.21 g/mol, XLogP of 16.85, 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-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-N-phenylcarbazol-2-amine is sourced from PubChem (CID 158993975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).