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

C58H60F2N4 — CID 163538548

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

2-[[3-tert-butyl-5-[3-(2,6-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (PubChem CID 163538548) has the molecular formula C58H60F2N4 and a molecular weight of 851.14 g/mol. Its IUPAC name is 2-[[3-tert-butyl-5-[3-(2,6-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[[3-tert-butyl-5-[3-(2,6-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 163538548
• Molecular Formula: C58H60F2N4
• Molecular Weight: 851.14 g/mol
• Exact Mass: 850.48
• IUPAC Name: 2-[[3-tert-butyl-5-[3-(2,6-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
• SMILES: CC(C)(C)c1cc(N2CN(c3c(C(C)(C)C)cccc3C(C)(C)C)c3ccccc32)cc(C(F)(F)c2ccc3c4ccccc4n(-c4cc(C(C)(C)c5ccccc5)ccn4)c3c2)c1
• InChI: InChI=1S/C58H60F2N4/c1-54(2,3)41-32-42(34-43(33-41)62-37-63(50-27-18-17-26-49(50)62)53-46(55(4,5)6)23-19-24-47(53)56(7,8)9)58(59,60)40-28-29-45-44-22-15-16-25-48(44)64(51(45)35-40)52-36-39(30-31-61-52)57(10,11)38-20-13-12-14-21-38/h12-36H,37H2,1-11H3
• InChIKey: OYHGLOWJVGKSSO-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.14
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[3-tert-butyl-5-[3-(2,6-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole (CID 163538548) is 2-[[3-tert-butyl-5-[3-(2,6-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[[3-tert-butyl-5-[3-(2,6-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is CC(C)(C)c1cc(N2CN(c3c(C(C)(C)C)cccc3C(C)(C)C)c3ccccc32)cc(C(F)(F)c2ccc3c4ccccc4n(-c4cc(C(C)(C)c5ccccc5)ccn4)c3c2)c1.

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

The InChIKey is OYHGLOWJVGKSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60F2N4/c1-54(2,3)41-32-42(34-43(33-41)62-37-63(50-27-18-17-26-49(50)62)53-46(55(4,5)6)23-19-24-47(53)56(7,8)9)58(59,60)40-28-29-45-44-22-15-16-25-48(44)64(51(45)35-40)52-36-39(30-31-61-52)57(10,11)38-20-13-12-14-21-38/h12-36H,37H2,1-11H3.

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

2-[[3-tert-butyl-5-[3-(2,6-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 851.14 g/mol, XLogP of 15.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-tert-butyl-5-[3-(2,6-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 163538548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).