2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole

C43H46F6N4 — CID 130217038

IUPAC2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc(C(c2ccc(C(C)(C)C(C)(C)c3nc4ccc(-c5ccc6nc(C(C)(C)C)[nH]c6c5)cc4[nH]3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C43H46F6N4/c1-37(2,3)27-13-17-29(18-14-27)41(42(44,45)46,43(47,48)49)30-19-15-28(16-20-30)39(7,8)40(9,10)36-51-32-22-12-26(24-34(32)53-36)25-11-21-31-33(23-25)52-35(50-31)38(4,5)6/h11-24H,1-10H3,(H,50,52)(H,51,53)
InChIKeyHCNPFLPOGMHWHD-UHFFFAOYSA-N
MW732.86 g/mol
LogP12.37
Rot. Bonds6

About 2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole

2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole (PubChem CID 130217038) has the molecular formula C43H46F6N4 and a molecular weight of 732.86 g/mol. Its IUPAC name is 2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole
PubChem CID130217038
Molecular FormulaC43H46F6N4
Molecular Weight732.86 g/mol
Exact Mass732.36
IUPAC Name2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc(C(c2ccc(C(C)(C)C(C)(C)c3nc4ccc(-c5ccc6nc(C(C)(C)C)[nH]c6c5)cc4[nH]3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C43H46F6N4/c1-37(2,3)27-13-17-29(18-14-27)41(42(44,45)46,43(47,48)49)30-19-15-28(16-20-30)39(7,8)40(9,10)36-51-32-22-12-26(24-34(32)53-36)25-11-21-31-33(23-25)52-35(50-31)38(4,5)6/h11-24H,1-10H3,(H,50,52)(H,51,53)
InChIKeyHCNPFLPOGMHWHD-UHFFFAOYSA-N
XLogP12.37
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.86
LogP ≤ 512.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The IUPAC name of 2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole (CID 130217038) is 2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole is CC(C)(C)c1ccc(C(c2ccc(C(C)(C)C(C)(C)c3nc4ccc(-c5ccc6nc(C(C)(C)C)[nH]c6c5)cc4[nH]3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The InChIKey is HCNPFLPOGMHWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F6N4/c1-37(2,3)27-13-17-29(18-14-27)41(42(44,45)46,43(47,48)49)30-19-15-28(16-20-30)39(7,8)40(9,10)36-51-32-22-12-26(24-34(32)53-36)25-11-21-31-33(23-25)52-35(50-31)38(4,5)6/h11-24H,1-10H3,(H,50,52)(H,51,53).
What are the key properties of 2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole has a molecular weight of 732.86 g/mol, XLogP of 12.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[2-[3-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2,3-dimethylbutan-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 130217038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).