1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane

C83H112F6O6S2 — CID 159882687

IUPAC1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane
SMILESCC1CCC(C)CC1.CCCCCCCC.CCCCCCCCCCCCCCCCCC.Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.Cc1cccc(S(=O)(=O)c2cccc(S(=O)(=O)c3cccc(C)c3)c2)c1
InChIInChI=1S/C29H22F6O2.C20H18O4S2.C18H38.C8H16.C8H18/c1-19-3-11-23(12-4-19)36-25-15-7-21(8-16-25)27(28(30,31)32,29(33,34)35)22-9-17-26(18-10-22)37-24-13-5-20(2)6-14-24;1-15-6-3-8-17(12-15)25(21,22)19-10-5-11-20(14-19)26(23,24)18-9-4-7-16(2)13-18;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-7-3-5-8(2)6-4-7;1-3-5-7-8-6-4-2/h3-18H,1-2H3;3-14H,1-2H3;3-18H2,1-2H3;7-8H,3-6H2,1-2H3;3-8H2,1-2H3
InChIKeyNTSMDTUZGGUXMI-UHFFFAOYSA-N
MW1383.92 g/mol
LogP26.73
Rot. Bonds30

About 1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane

1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane (PubChem CID 159882687) has the molecular formula C83H112F6O6S2 and a molecular weight of 1383.92 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane
PubChem CID159882687
Molecular FormulaC83H112F6O6S2
Molecular Weight1383.92 g/mol
Exact Mass1382.78
IUPAC Name1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane
SMILESCC1CCC(C)CC1.CCCCCCCC.CCCCCCCCCCCCCCCCCC.Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.Cc1cccc(S(=O)(=O)c2cccc(S(=O)(=O)c3cccc(C)c3)c2)c1
InChIInChI=1S/C29H22F6O2.C20H18O4S2.C18H38.C8H16.C8H18/c1-19-3-11-23(12-4-19)36-25-15-7-21(8-16-25)27(28(30,31)32,29(33,34)35)22-9-17-26(18-10-22)37-24-13-5-20(2)6-14-24;1-15-6-3-8-17(12-15)25(21,22)19-10-5-11-20(14-19)26(23,24)18-9-4-7-16(2)13-18;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-7-3-5-8(2)6-4-7;1-3-5-7-8-6-4-2/h3-18H,1-2H3;3-14H,1-2H3;3-18H2,1-2H3;7-8H,3-6H2,1-2H3;3-8H2,1-2H3
InChIKeyNTSMDTUZGGUXMI-UHFFFAOYSA-N
XLogP26.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001383.92
LogP ≤ 526.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane with MolForge

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Related Compounds

US9771320, Example 133
CID 118220788
1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene
CID 101401560
Propan-2-one;5,11,17,23-tetratert-butyl-2,14-dimethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate)
CID 139092195
(4-Methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate
CID 18683142
1-(1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-yl)-4-(4-methylsulfonylphenoxy)benzene
CID 18996448
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene
CID 18996449
1-(2-Phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996457
1-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996464
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene
CID 18996468
1-(1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996469
1-[4-(4-Chlorophenyl)sulfonylphenoxy]-4-[2-[4-[4-(4-chlorophenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
CID 20614959
4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 20651921

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane?
The IUPAC name of 1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane (CID 159882687) is 1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane.
What is the SMILES notation for 1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane?
The canonical SMILES for 1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane is CC1CCC(C)CC1.CCCCCCCC.CCCCCCCCCCCCCCCCCC.Cc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.Cc1cccc(S(=O)(=O)c2cccc(S(=O)(=O)c3cccc(C)c3)c2)c1.
What is the InChIKey of 1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane?
The InChIKey is NTSMDTUZGGUXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O2.C20H18O4S2.C18H38.C8H16.C8H18/c1-19-3-11-23(12-4-19)36-25-15-7-21(8-16-25)27(28(30,31)32,29(33,34)35)22-9-17-26(18-10-22)37-24-13-5-20(2)6-14-24;1-15-6-3-8-17(12-15)25(21,22)19-10-5-11-20(14-19)26(23,24)18-9-4-7-16(2)13-18;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-7-3-5-8(2)6-4-7;1-3-5-7-8-6-4-2/h3-18H,1-2H3;3-14H,1-2H3;3-18H2,1-2H3;7-8H,3-6H2,1-2H3;3-8H2,1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane?
1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane has a molecular weight of 1383.92 g/mol, XLogP of 26.73, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[3-(3-methylphenyl)sulfonylphenyl]sulfonylbenzene;octadecane;octane is sourced from PubChem (CID 159882687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).