2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole

C34H25F9N4 — CID 157210759

IUPAC2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole
SMILESCc1ccc(C(c2ccc(-c3nc4ccc(C(C)(c5ccc6nc(C)[nH]c6c5)C(F)(F)F)cc4[nH]3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C34H25F9N4/c1-18-4-8-21(9-5-18)31(33(38,39)40,34(41,42)43)22-10-6-20(7-11-22)29-46-26-15-13-24(17-28(26)47-29)30(3,32(35,36)37)23-12-14-25-27(16-23)45-19(2)44-25/h4-17H,1-3H3,(H,44,45)(H,46,47)
InChIKeyQEERLTBSCUXHLO-UHFFFAOYSA-N
MW660.58 g/mol
LogP10.00
Rot. Bonds5

About 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole

2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole (PubChem CID 157210759) has the molecular formula C34H25F9N4 and a molecular weight of 660.58 g/mol. Its IUPAC name is 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole
PubChem CID157210759
Molecular FormulaC34H25F9N4
Molecular Weight660.58 g/mol
Exact Mass660.19
IUPAC Name2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole
SMILESCc1ccc(C(c2ccc(-c3nc4ccc(C(C)(c5ccc6nc(C)[nH]c6c5)C(F)(F)F)cc4[nH]3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C34H25F9N4/c1-18-4-8-21(9-5-18)31(33(38,39)40,34(41,42)43)22-10-6-20(7-11-22)29-46-26-15-13-24(17-28(26)47-29)30(3,32(35,36)37)23-12-14-25-27(16-23)45-19(2)44-25/h4-17H,1-3H3,(H,44,45)(H,46,47)
InChIKeyQEERLTBSCUXHLO-UHFFFAOYSA-N
XLogP10.00
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.58
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole with MolForge

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Related Compounds

6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
2-(3,5-dimethylphenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455089
ethane;bis(2-methyl-6-[2-(3-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole);bis(2-methyl-6-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole)
CID 158043672
2-(3,4-dimethylphenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455549
2,6-bis(4-methylphenyl)-3,5-dihydroimidazo[4,5-f]benzimidazole
CID 59482293
N-[2-methyl-2-[2-(4-methylphenyl)-3H-benzimidazol-5-yl]propyl]acetamide
CID 19840405
6-[cyclopropyl(difluoro)methyl]-2-methyl-1H-benzimidazole
CID 116841727
2-(4-tert-butylphenyl)-6-chloro-1H-benzimidazole
CID 60646324
molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
CID 161338412
4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzonitrile
CID 112730245
6-tert-butyl-2-[4-(2-fluorophenyl)phenyl]-1H-benzimidazole
CID 52940686
3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 118624363

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole (CID 157210759) is 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole is Cc1ccc(C(c2ccc(-c3nc4ccc(C(C)(c5ccc6nc(C)[nH]c6c5)C(F)(F)F)cc4[nH]3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole?
The InChIKey is QEERLTBSCUXHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F9N4/c1-18-4-8-21(9-5-18)31(33(38,39)40,34(41,42)43)22-10-6-20(7-11-22)29-46-26-15-13-24(17-28(26)47-29)30(3,32(35,36)37)23-12-14-25-27(16-23)45-19(2)44-25/h4-17H,1-3H3,(H,44,45)(H,46,47).
What are the key properties of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole?
2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole has a molecular weight of 660.58 g/mol, XLogP of 10.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[1,1,1-trifluoro-2-(2-methyl-3H-benzimidazol-5-yl)propan-2-yl]-1H-benzimidazole is sourced from PubChem (CID 157210759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).