2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C50H54N4O — CID 155651087

About 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 155651087) has the molecular formula C50H54N4O and a molecular weight of 727.01 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 155651087
• Molecular Formula: C50H54N4O
• Molecular Weight: 727.01 g/mol
• Exact Mass: 726.43
• IUPAC Name: 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: Cc1cc2c(cc1C)N(c1cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c1)CN2c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C50H54N4O/c1-32-23-45-46(24-33(32)2)53(31-52(45)37-16-14-15-34(25-37)48(3,4)5)38-26-36(50(9,10)11)27-40(29-38)55-39-19-20-42-41-17-12-13-18-43(41)54(44(42)30-39)47-28-35(21-22-51-47)49(6,7)8/h12-30H,31H2,1-11H3
• InChIKey: WYKHSAPPHNRKHY-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.01
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 155651087) is 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is Cc1cc2c(cc1C)N(c1cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c1)CN2c1cccc(C(C)(C)C)c1.

What is the InChIKey of 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is WYKHSAPPHNRKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N4O/c1-32-23-45-46(24-33(32)2)53(31-52(45)37-16-14-15-34(25-37)48(3,4)5)38-26-36(50(9,10)11)27-40(29-38)55-39-19-20-42-41-17-12-13-18-43(41)54(44(42)30-39)47-28-35(21-22-51-47)49(6,7)8/h12-30H,31H2,1-11H3.

What are the key properties of 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 727.01 g/mol, XLogP of 13.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 155651087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).