1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene

C38H34F12 — CID 134525177

IUPAC1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene
SMILESCc1ccc(C(c2ccc(C)c(CCc3cccc(C(c4ccc(C)c(C)c4)(C(F)(F)F)C(F)(F)F)c3C)c2)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C38H34F12/c1-21-10-15-29(18-24(21)4)33(35(39,40)41,36(42,43)44)31-17-12-23(3)28(20-31)14-13-27-8-7-9-32(26(27)6)34(37(45,46)47,38(48,49)50)30-16-11-22(2)25(5)19-30/h7-12,15-20H,13-14H2,1-6H3
InChIKeySCCXPNCTGBGXQU-UHFFFAOYSA-N
MW718.67 g/mol
LogP12.14
Rot. Bonds7

About 1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene

1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene (PubChem CID 134525177) has the molecular formula C38H34F12 and a molecular weight of 718.67 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene
PubChem CID134525177
Molecular FormulaC38H34F12
Molecular Weight718.67 g/mol
Exact Mass718.25
IUPAC Name1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene
SMILESCc1ccc(C(c2ccc(C)c(CCc3cccc(C(c4ccc(C)c(C)c4)(C(F)(F)F)C(F)(F)F)c3C)c2)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C38H34F12/c1-21-10-15-29(18-24(21)4)33(35(39,40)41,36(42,43)44)31-17-12-23(3)28(20-31)14-13-27-8-7-9-32(26(27)6)34(37(45,46)47,38(48,49)50)30-16-11-22(2)25(5)19-30/h7-12,15-20H,13-14H2,1-6H3
InChIKeySCCXPNCTGBGXQU-UHFFFAOYSA-N
XLogP12.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.67
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene?
The IUPAC name of 1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene (CID 134525177) is 1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene.
What is the SMILES notation for 1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene?
The canonical SMILES for 1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene is Cc1ccc(C(c2ccc(C)c(CCc3cccc(C(c4ccc(C)c(C)c4)(C(F)(F)F)C(F)(F)F)c3C)c2)(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene?
The InChIKey is SCCXPNCTGBGXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F12/c1-21-10-15-29(18-24(21)4)33(35(39,40)41,36(42,43)44)31-17-12-23(3)28(20-31)14-13-27-8-7-9-32(26(27)6)34(37(45,46)47,38(48,49)50)30-16-11-22(2)25(5)19-30/h7-12,15-20H,13-14H2,1-6H3.
What are the key properties of 1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene?
1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene has a molecular weight of 718.67 g/mol, XLogP of 12.14, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene is sourced from PubChem (CID 134525177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).