2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C56H58N4O — CID 155651139

About 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 155651139) has the molecular formula C56H58N4O and a molecular weight of 803.11 g/mol. Its IUPAC name is 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 155651139
• Molecular Formula: C56H58N4O
• Molecular Weight: 803.11 g/mol
• Exact Mass: 802.46
• IUPAC Name: 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CCC(C)(CC)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3cc(-c4ccccc4)cc(C(C)(C)C)c3)c3ccccc32)c1
• InChI: InChI=1S/C56H58N4O/c1-10-56(9,11-2)42-32-44(59-37-58(50-23-17-18-24-51(50)59)43-30-39(38-19-13-12-14-20-38)29-41(31-43)55(6,7)8)35-46(33-42)61-45-25-26-48-47-21-15-16-22-49(47)60(52(48)36-45)53-34-40(27-28-57-53)54(3,4)5/h12-36H,10-11,37H2,1-9H3
• InChIKey: RJCURQBGMDKZEA-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.11
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 155651139) is 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CCC(C)(CC)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3cc(-c4ccccc4)cc(C(C)(C)C)c3)c3ccccc32)c1.

What is the InChIKey of 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is RJCURQBGMDKZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N4O/c1-10-56(9,11-2)42-32-44(59-37-58(50-23-17-18-24-51(50)59)43-30-39(38-19-13-12-14-20-38)29-41(31-43)55(6,7)8)35-46(33-42)61-45-25-26-48-47-21-15-16-22-49(47)60(52(48)36-45)53-34-40(27-28-57-53)54(3,4)5/h12-36H,10-11,37H2,1-9H3.

What are the key properties of 2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 803.11 g/mol, XLogP of 15.56, 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-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]-5-(3-methylpentan-3-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 155651139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).