2-[3-[3-[3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole

C57H52N4O — CID 163621083

About 2-[3-[3-[3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole

2-[3-[3-[3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole (PubChem CID 163621083) has the molecular formula C57H52N4O and a molecular weight of 809.07 g/mol. Its IUPAC name is 2-[3-[3-[3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole
• PubChem CID: 163621083
• Molecular Formula: C57H52N4O
• Molecular Weight: 809.07 g/mol
• Exact Mass: 808.41
• IUPAC Name: 2-[3-[3-[3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole
• SMILES: CC(C)c1cc(C(C)C)cc(N2CN(c3cccc(Oc4cc(C(C)C)c5c6ccccc6n(-c6cc(-c7ccccc7-c7ccccc7)ccn6)c5c4)c3)c3ccccc32)c1
• InChI: InChI=1S/C57H52N4O/c1-37(2)42-29-43(38(3)4)31-45(30-42)60-36-59(53-25-14-15-26-54(53)60)44-19-16-20-46(33-44)62-47-34-51(39(5)6)57-50-23-12-13-24-52(50)61(55(57)35-47)56-32-41(27-28-58-56)49-22-11-10-21-48(49)40-17-8-7-9-18-40/h7-35,37-39H,36H2,1-6H3
• InChIKey: VWKVJIDSICHLCZ-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.07
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole?

The IUPAC name of 2-[3-[3-[3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole (CID 163621083) is 2-[3-[3-[3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole.

What is the SMILES notation for 2-[3-[3-[3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole?

The canonical SMILES for 2-[3-[3-[3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole is CC(C)c1cc(C(C)C)cc(N2CN(c3cccc(Oc4cc(C(C)C)c5c6ccccc6n(-c6cc(-c7ccccc7-c7ccccc7)ccn6)c5c4)c3)c3ccccc32)c1.

What is the InChIKey of 2-[3-[3-[3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole?

The InChIKey is VWKVJIDSICHLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52N4O/c1-37(2)42-29-43(38(3)4)31-45(30-42)60-36-59(53-25-14-15-26-54(53)60)44-19-16-20-46(33-44)62-47-34-51(39(5)6)57-50-23-12-13-24-52(50)61(55(57)35-47)56-32-41(27-28-58-56)49-22-11-10-21-48(49)40-17-8-7-9-18-40/h7-35,37-39H,36H2,1-6H3.

What are the key properties of 2-[3-[3-[3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole?

2-[3-[3-[3,5-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole has a molecular weight of 809.07 g/mol, XLogP of 15.92, 10 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-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]-4-propan-2-ylcarbazole is sourced from PubChem (CID 163621083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).