2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]carbazole

C55H46F2N4 — CID 163822722

About 2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]carbazole

2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]carbazole (PubChem CID 163822722) has the molecular formula C55H46F2N4 and a molecular weight of 801.00 g/mol. Its IUPAC name is 2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]carbazole
• PubChem CID: 163822722
• Molecular Formula: C55H46F2N4
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.37
• IUPAC Name: 2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]carbazole
• SMILES: CC(C)(C)c1ccccc1N1CN(c2cccc(C(F)(F)c3ccc4c5ccccc5n(-c5cc(C(C)(c6ccccc6)c6ccccc6)ccn5)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C55H46F2N4/c1-53(2,3)46-25-12-14-27-48(46)60-37-59(49-28-15-16-29-50(49)60)43-23-17-22-41(34-43)55(56,57)42-30-31-45-44-24-11-13-26-47(44)61(51(45)35-42)52-36-40(32-33-58-52)54(4,38-18-7-5-8-19-38)39-20-9-6-10-21-39/h5-36H,37H2,1-4H3
• InChIKey: BQIBXUNVBCVDBB-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.00
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]carbazole (CID 163822722) is 2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]carbazole is CC(C)(C)c1ccccc1N1CN(c2cccc(C(F)(F)c3ccc4c5ccccc5n(-c5cc(C(C)(c6ccccc6)c6ccccc6)ccn5)c4c3)c2)c2ccccc21.

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

The InChIKey is BQIBXUNVBCVDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46F2N4/c1-53(2,3)46-25-12-14-27-48(46)60-37-59(49-28-15-16-29-50(49)60)43-23-17-22-41(34-43)55(56,57)42-30-31-45-44-24-11-13-26-47(44)61(51(45)35-42)52-36-40(32-33-58-52)54(4,38-18-7-5-8-19-38)39-20-9-6-10-21-39/h5-36H,37H2,1-4H3.

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

2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]carbazole has a molecular weight of 801.00 g/mol, XLogP of 14.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-(2-tert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-difluoromethyl]-9-[4-(1,1-diphenylethyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 163822722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).