2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole

C52H58N4O — CID 155652676

About 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole

2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (PubChem CID 155652676) has the molecular formula C52H58N4O and a molecular weight of 755.06 g/mol. Its IUPAC name is 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• PubChem CID: 155652676
• Molecular Formula: C52H58N4O
• Molecular Weight: 755.06 g/mol
• Exact Mass: 754.46
• IUPAC Name: 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
• SMILES: CC(C)(C)c1cc(N2CN(c3cccc(Oc4ccc5c6ccc(C(C)(C)C)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C52H58N4O/c1-49(2,3)34-20-22-42-43-23-21-41(32-47(43)56(46(42)29-34)48-30-35(24-25-53-48)50(4,5)6)57-40-17-15-16-38(31-40)54-33-55(45-19-14-13-18-44(45)54)39-27-36(51(7,8)9)26-37(28-39)52(10,11)12/h13-32H,33H2,1-12H3
• InChIKey: MWXRCNFNILYSIZ-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.06
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The IUPAC name of 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole (CID 155652676) is 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole.

What is the SMILES notation for 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The canonical SMILES for 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is CC(C)(C)c1cc(N2CN(c3cccc(Oc4ccc5c6ccc(C(C)(C)C)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

The InChIKey is MWXRCNFNILYSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N4O/c1-49(2,3)34-20-22-42-43-23-21-41(32-47(43)56(46(42)29-34)48-30-35(24-25-53-48)50(4,5)6)57-40-17-15-16-38(31-40)54-33-55(45-19-14-13-18-44(45)54)39-27-36(51(7,8)9)26-37(28-39)52(10,11)12/h13-32H,33H2,1-12H3.

What are the key properties of 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole?

2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole has a molecular weight of 755.06 g/mol, XLogP of 14.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole is sourced from PubChem (CID 155652676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).