1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene

C117H122F6O5S2 — CID 157223753

IUPAC1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene
SMILESCc1cc(C)cc(C(C)(C)C)c1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(C)c2ccccc12.Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc2cc(C)ccc2c1.Cc1cccc(C)c1
InChIInChI=1S/C17H14F6.2C14H14O2S.C14H14O.C14H14.2C12H12.C12H18.C8H10/c1-11-3-7-13(8-4-11)15(16(18,19)20,17(21,22)23)14-9-5-12(2)6-10-14;2*1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-9-6-10(2)8-11(7-9)12(3,4)5;1-7-4-3-5-8(2)6-7/h3-10H,1-2H3;2*3-10H,1-2H3;3-10H,1-2H3;3-10H,1-2H3;2*3-8H,1-2H3;6-8H,1-5H3;3-6H,1-2H3
InChIKeyATHKXFLQNOHATI-UHFFFAOYSA-N
MW1786.38 g/mol
LogP32.87
Rot. Bonds9

About 1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene

1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene (PubChem CID 157223753) has the molecular formula C117H122F6O5S2 and a molecular weight of 1786.38 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene
PubChem CID157223753
Molecular FormulaC117H122F6O5S2
Molecular Weight1786.38 g/mol
Exact Mass1784.86
IUPAC Name1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene
SMILESCc1cc(C)cc(C(C)(C)C)c1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(C)c2ccccc12.Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc2cc(C)ccc2c1.Cc1cccc(C)c1
InChIInChI=1S/C17H14F6.2C14H14O2S.C14H14O.C14H14.2C12H12.C12H18.C8H10/c1-11-3-7-13(8-4-11)15(16(18,19)20,17(21,22)23)14-9-5-12(2)6-10-14;2*1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-9-6-10(2)8-11(7-9)12(3,4)5;1-7-4-3-5-8(2)6-7/h3-10H,1-2H3;2*3-10H,1-2H3;3-10H,1-2H3;3-10H,1-2H3;2*3-8H,1-2H3;6-8H,1-5H3;3-6H,1-2H3
InChIKeyATHKXFLQNOHATI-UHFFFAOYSA-N
XLogP32.87
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001786.38
LogP ≤ 532.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene with MolForge

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Related Compounds

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CID 18996464
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2-(4-Methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene
CID 20661291
[9,10-Bis(4-octoxyphenyl)-6-(trifluoromethylperoxysulfanyloxy)anthracen-2-yl] trifluoromethanesulfonate
CID 20754142
[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863624
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
[4-[4-[4-[4-Bis(2,4-dimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4-dimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964743
[4-[4-[4-[4-Bis(2,4,6-trimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4,6-trimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
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[2,6-Dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
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1-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene?
The IUPAC name of 1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene (CID 157223753) is 1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene.
What is the SMILES notation for 1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene?
The canonical SMILES for 1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene is Cc1cc(C)cc(C(C)(C)C)c1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(C)c2ccccc12.Cc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc2cc(C)ccc2c1.Cc1cccc(C)c1.
What is the InChIKey of 1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene?
The InChIKey is ATHKXFLQNOHATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6.2C14H14O2S.C14H14O.C14H14.2C12H12.C12H18.C8H10/c1-11-3-7-13(8-4-11)15(16(18,19)20,17(21,22)23)14-9-5-12(2)6-10-14;2*1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14;1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-9-6-10(2)8-11(7-9)12(3,4)5;1-7-4-3-5-8(2)6-7/h3-10H,1-2H3;2*3-10H,1-2H3;3-10H,1-2H3;3-10H,1-2H3;2*3-8H,1-2H3;6-8H,1-5H3;3-6H,1-2H3.
What are the key properties of 1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene?
1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene has a molecular weight of 1786.38 g/mol, XLogP of 32.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene is sourced from PubChem (CID 157223753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).