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

C57H60N4O — CID 159303635

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

2-[3-[6-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (PubChem CID 159303635) has the molecular formula C57H60N4O and a molecular weight of 817.13 g/mol. Its IUPAC name is 2-[3-[6-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[6-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 159303635
• Molecular Formula: C57H60N4O
• Molecular Weight: 817.13 g/mol
• Exact Mass: 816.48
• IUPAC Name: 2-[3-[6-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• SMILES: CC(C)(C)c1cc(N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)c7ccccc7)ccn6)c5c4)c3)c3cc(C(C)(C)C)ccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C57H60N4O/c1-54(2,3)39-24-27-50-52(33-39)59(37-60(50)44-31-41(55(4,5)6)30-42(32-44)56(7,8)9)43-20-17-21-45(35-43)62-46-25-26-48-47-22-15-16-23-49(47)61(51(48)36-46)53-34-40(28-29-58-53)57(10,11)38-18-13-12-14-19-38/h12-36H,37H2,1-11H3
• InChIKey: PFVWMUGOAPEDBN-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.13
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[6-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (CID 159303635) is 2-[3-[6-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-[6-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is CC(C)(C)c1cc(N2CN(c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)c7ccccc7)ccn6)c5c4)c3)c3cc(C(C)(C)C)ccc32)cc(C(C)(C)C)c1.

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

The InChIKey is PFVWMUGOAPEDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60N4O/c1-54(2,3)39-24-27-50-52(33-39)59(37-60(50)44-31-41(55(4,5)6)30-42(32-44)56(7,8)9)43-20-17-21-45(35-43)62-46-25-26-48-47-22-15-16-23-49(47)61(51(48)36-46)53-34-40(28-29-58-53)57(10,11)38-18-13-12-14-19-38/h12-36H,37H2,1-11H3.

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

2-[3-[6-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 817.13 g/mol, XLogP of 15.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 159303635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).