1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene

C49H80F2 — CID 91323058

IUPAC1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCC1CCC(C=CC2CCC(CCCCCCCC3CCC(C)C(F)(F)C3)CC2)CC1.Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)cc1
InChIInChI=1S/C29H50F2.C20H30/c1-23-10-13-26(14-11-23)20-21-27-18-16-25(17-19-27)8-6-4-3-5-7-9-28-15-12-24(2)29(30,31)22-28;1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18/h20-21,23-28H,3-19,22H2,1-2H3;3-4,7-8,16,18-20H,5-6,9-14H2,1-2H3
InChIKeyMMXYNEZRNKRCLH-UHFFFAOYSA-N
MW707.17 g/mol
LogP16.07
Rot. Bonds12

About 1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene

1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene (PubChem CID 91323058) has the molecular formula C49H80F2 and a molecular weight of 707.17 g/mol. Its IUPAC name is 1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
PubChem CID91323058
Molecular FormulaC49H80F2
Molecular Weight707.17 g/mol
Exact Mass706.62
IUPAC Name1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCC1CCC(C=CC2CCC(CCCCCCCC3CCC(C)C(F)(F)C3)CC2)CC1.Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)cc1
InChIInChI=1S/C29H50F2.C20H30/c1-23-10-13-26(14-11-23)20-21-27-18-16-25(17-19-27)8-6-4-3-5-7-9-28-15-12-24(2)29(30,31)22-28;1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18/h20-21,23-28H,3-19,22H2,1-2H3;3-4,7-8,16,18-20H,5-6,9-14H2,1-2H3
InChIKeyMMXYNEZRNKRCLH-UHFFFAOYSA-N
XLogP16.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.17
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene with MolForge

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Related Compounds

1,3-difluoro-2-methyl-5-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]benzene;1,3-difluoro-2-methyl-5-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene;1,3-difluoro-2-methyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene;2-fluoro-1-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]benzene;2-fluoro-1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene;2-fluoro-1-methyl-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]benzene;1-methyl-4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene;1-methyl-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene;1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 161062291
1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
CID 161029870
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20580006
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-[4-(4-butylcyclohexyl)cyclohexyl]-4-methylbenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 162193318
2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867836
2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837111
1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene
CID 163625490
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 144806030
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
bis(1-methyl-4-(4-methylcyclohexyl)benzene);hexakis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);bis(1-methyl-4-(4-methylphenyl)benzene)
CID 157498601
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-methylbenzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-methylbenzene;methane;1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 160680603

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene (CID 91323058) is 1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene is CC1CCC(C=CC2CCC(CCCCCCCC3CCC(C)C(F)(F)C3)CC2)CC1.Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)cc1.
What is the InChIKey of 1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The InChIKey is MMXYNEZRNKRCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50F2.C20H30/c1-23-10-13-26(14-11-23)20-21-27-18-16-25(17-19-27)8-6-4-3-5-7-9-28-15-12-24(2)29(30,31)22-28;1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18/h20-21,23-28H,3-19,22H2,1-2H3;3-4,7-8,16,18-20H,5-6,9-14H2,1-2H3.
What are the key properties of 1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene has a molecular weight of 707.17 g/mol, XLogP of 16.07, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-methyl-5-[7-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]heptyl]cyclohexane;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 91323058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).