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

C66H70N4O — CID 157150290

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

6-tert-butyl-2-[3-[3-(3,5-ditert-butylphenyl)-5-(2-phenylpropan-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (PubChem CID 157150290) has the molecular formula C66H70N4O and a molecular weight of 935.31 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-[3-(3,5-ditert-butylphenyl)-5-(2-phenylpropan-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[3-[3-(3,5-ditert-butylphenyl)-5-(2-phenylpropan-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 157150290
• Molecular Formula: C66H70N4O
• Molecular Weight: 935.31 g/mol
• Exact Mass: 934.55
• IUPAC Name: 6-tert-butyl-2-[3-[3-(3,5-ditert-butylphenyl)-5-(2-phenylpropan-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• SMILES: CC(C)(C)c1cc(N2CN(c3cccc(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C(C)(C)c7ccccc7)ccn6)c5c4)c3)c3ccc(C(C)(C)c4ccccc4)cc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C66H70N4O/c1-62(2,3)46-27-31-57-56(38-46)55-30-29-54(42-59(55)70(57)61-40-48(33-34-67-61)66(12,13)45-23-18-15-19-24-45)71-53-26-20-25-51(41-53)68-43-69(52-36-49(63(4,5)6)35-50(37-52)64(7,8)9)60-39-47(28-32-58(60)68)65(10,11)44-21-16-14-17-22-44/h14-42H,43H2,1-13H3
• InChIKey: XVOCLMNCGPXVDY-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.31
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[3-[3-(3,5-ditert-butylphenyl)-5-(2-phenylpropan-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (CID 157150290) is 6-tert-butyl-2-[3-[3-(3,5-ditert-butylphenyl)-5-(2-phenylpropan-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 6-tert-butyl-2-[3-[3-(3,5-ditert-butylphenyl)-5-(2-phenylpropan-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is CC(C)(C)c1cc(N2CN(c3cccc(Oc4ccc5c6cc(C(C)(C)C)ccc6n(-c6cc(C(C)(C)c7ccccc7)ccn6)c5c4)c3)c3ccc(C(C)(C)c4ccccc4)cc32)cc(C(C)(C)C)c1.

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

The InChIKey is XVOCLMNCGPXVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70N4O/c1-62(2,3)46-27-31-57-56(38-46)55-30-29-54(42-59(55)70(57)61-40-48(33-34-67-61)66(12,13)45-23-18-15-19-24-45)71-53-26-20-25-51(41-53)68-43-69(52-36-49(63(4,5)6)35-50(37-52)64(7,8)9)60-39-47(28-32-58(60)68)65(10,11)44-21-16-14-17-22-44/h14-42H,43H2,1-13H3.

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

6-tert-butyl-2-[3-[3-(3,5-ditert-butylphenyl)-5-(2-phenylpropan-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 935.31 g/mol, XLogP of 17.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[3-[3-(3,5-ditert-butylphenyl)-5-(2-phenylpropan-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 157150290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).