2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole

C64H58N4O — CID 158433683

About 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole

2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole (PubChem CID 158433683) has the molecular formula C64H58N4O and a molecular weight of 899.20 g/mol. Its IUPAC name is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole
• PubChem CID: 158433683
• Molecular Formula: C64H58N4O
• Molecular Weight: 899.20 g/mol
• Exact Mass: 898.46
• IUPAC Name: 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole
• SMILES: CC(C)(C)c1cc(N2CN(c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(c7ccccc7)c7ccccc7)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C64H58N4O/c1-62(2,3)49-37-50(63(4,5)6)39-52(38-49)67-43-66(58-28-17-18-29-59(58)67)51-26-19-27-53(41-51)69-54-31-32-55-56-36-45(44-20-11-8-12-21-44)30-33-57(56)68(60(55)42-54)61-40-48(34-35-65-61)64(7,46-22-13-9-14-23-46)47-24-15-10-16-25-47/h8-42H,43H2,1-7H3
• InChIKey: NDLWUMLBVDNYKK-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.20
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole?

The IUPAC name of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole (CID 158433683) is 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole.

What is the SMILES notation for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole?

The canonical SMILES for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole is CC(C)(C)c1cc(N2CN(c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(c7ccccc7)c7ccccc7)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole?

The InChIKey is NDLWUMLBVDNYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58N4O/c1-62(2,3)49-37-50(63(4,5)6)39-52(38-49)67-43-66(58-28-17-18-29-59(58)67)51-26-19-27-53(41-51)69-54-31-32-55-56-36-45(44-20-11-8-12-21-44)30-33-57(56)68(60(55)42-54)61-40-48(34-35-65-61)64(7,46-22-13-9-14-23-46)47-24-15-10-16-25-47/h8-42H,43H2,1-7H3.

What are the key properties of 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole?

2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole has a molecular weight of 899.20 g/mol, XLogP of 16.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazole is sourced from PubChem (CID 158433683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).