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

C48H50N4O — CID 155652553

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

5-tert-butyl-2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 155652553) has the molecular formula C48H50N4O and a molecular weight of 698.96 g/mol. Its IUPAC name is 5-tert-butyl-2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 5-tert-butyl-2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 155652553
• Molecular Formula: C48H50N4O
• Molecular Weight: 698.96 g/mol
• Exact Mass: 698.40
• IUPAC Name: 5-tert-butyl-2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)(C)c1cccc(N2CN(c3cccc(Oc4ccc5c6c(C(C)(C)C)cccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1
• InChI: InChI=1S/C48H50N4O/c1-46(2,3)32-15-12-16-34(27-32)50-31-51(41-21-11-10-20-40(41)50)35-17-13-18-36(29-35)53-37-23-24-38-43(30-37)52(44-28-33(25-26-49-44)47(4,5)6)42-22-14-19-39(45(38)42)48(7,8)9/h10-30H,31H2,1-9H3
• InChIKey: GVTSJFKCBYILBS-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.96
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-tert-butyl-2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 155652553) is 5-tert-butyl-2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 5-tert-butyl-2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1cccc(N2CN(c3cccc(Oc4ccc5c6c(C(C)(C)C)cccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1.

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

The InChIKey is GVTSJFKCBYILBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N4O/c1-46(2,3)32-15-12-16-34(27-32)50-31-51(41-21-11-10-20-40(41)50)35-17-13-18-36(29-35)53-37-23-24-38-43(30-37)52(44-28-33(25-26-49-44)47(4,5)6)42-22-14-19-39(45(38)42)48(7,8)9/h10-30H,31H2,1-9H3.

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

5-tert-butyl-2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 698.96 g/mol, XLogP of 13.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 155652553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).