1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene

C30H40 — CID 19984178

IUPAC1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
SMILESCCCCCCCCCc1ccc(C2CCC(C#Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C30H40/c1-3-4-5-6-7-8-9-10-26-17-21-29(22-18-26)30-23-19-28(20-24-30)16-15-27-13-11-25(2)12-14-27/h11-14,17-18,21-22,28,30H,3-10,19-20,23-24H2,1-2H3
InChIKeySTHCODUTBRPBQS-UHFFFAOYSA-N
MW400.65 g/mol
LogP8.61
Rot. Bonds9

About 1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene

1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene (PubChem CID 19984178) has the molecular formula C30H40 and a molecular weight of 400.65 g/mol. Its IUPAC name is 1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
PubChem CID19984178
Molecular FormulaC30H40
Molecular Weight400.65 g/mol
Exact Mass400.31
IUPAC Name1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
SMILESCCCCCCCCCc1ccc(C2CCC(C#Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C30H40/c1-3-4-5-6-7-8-9-10-26-17-21-29(22-18-26)30-23-19-28(20-24-30)16-15-27-13-11-25(2)12-14-27/h11-14,17-18,21-22,28,30H,3-10,19-20,23-24H2,1-2H3
InChIKeySTHCODUTBRPBQS-UHFFFAOYSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-butyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-heptyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-hexyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-pentyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene
CID 173394264
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
1-hexyl-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]cyclohexyl]benzene
CID 19984122
1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
CID 19985066
5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile
CID 19984310
1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19985011
2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139847149

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene?
The IUPAC name of 1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene (CID 19984178) is 1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene.
What is the SMILES notation for 1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene?
The canonical SMILES for 1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene is CCCCCCCCCc1ccc(C2CCC(C#Cc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene?
The InChIKey is STHCODUTBRPBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40/c1-3-4-5-6-7-8-9-10-26-17-21-29(22-18-26)30-23-19-28(20-24-30)16-15-27-13-11-25(2)12-14-27/h11-14,17-18,21-22,28,30H,3-10,19-20,23-24H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene?
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene has a molecular weight of 400.65 g/mol, XLogP of 8.61, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene is sourced from PubChem (CID 19984178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).