2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene

C33H40 — CID 19912291

IUPAC2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
SMILESCCCCCCC1CCC(c2ccc(C#Cc3ccc4cc(CCC)ccc4c3)cc2)CC1
InChIInChI=1S/C33H40/c1-3-5-6-7-9-26-12-18-30(19-13-26)31-20-14-27(15-21-31)10-11-29-17-23-32-24-28(8-4-2)16-22-33(32)25-29/h14-17,20-26,30H,3-9,12-13,18-19H2,1-2H3
InChIKeyGESXNSNBRFXNGB-UHFFFAOYSA-N
MW436.68 g/mol
LogP9.44
Rot. Bonds8

About 2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene

2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene (PubChem CID 19912291) has the molecular formula C33H40 and a molecular weight of 436.68 g/mol. Its IUPAC name is 2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene.

Molecular Properties

Compound Name2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
PubChem CID19912291
Molecular FormulaC33H40
Molecular Weight436.68 g/mol
Exact Mass436.31
IUPAC Name2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
SMILESCCCCCCC1CCC(c2ccc(C#Cc3ccc4cc(CCC)ccc4c3)cc2)CC1
InChIInChI=1S/C33H40/c1-3-5-6-7-9-26-12-18-30(19-13-26)31-20-14-27(15-21-31)10-11-29-17-23-32-24-28(8-4-2)16-22-33(32)25-29/h14-17,20-26,30H,3-9,12-13,18-19H2,1-2H3
InChIKeyGESXNSNBRFXNGB-UHFFFAOYSA-N
XLogP9.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 59.44
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

2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316
2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912488
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139877385
2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912583
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
2-butyl-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912548
2-(4-butylcyclohexyl)-6-propylnaphthalene
CID 20500444
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 175911165
2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383110

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene?
The IUPAC name of 2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene (CID 19912291) is 2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene.
What is the SMILES notation for 2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene?
The canonical SMILES for 2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene is CCCCCCC1CCC(c2ccc(C#Cc3ccc4cc(CCC)ccc4c3)cc2)CC1.
What is the InChIKey of 2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene?
The InChIKey is GESXNSNBRFXNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40/c1-3-5-6-7-9-26-12-18-30(19-13-26)31-20-14-27(15-21-31)10-11-29-17-23-32-24-28(8-4-2)16-22-33(32)25-29/h14-17,20-26,30H,3-9,12-13,18-19H2,1-2H3.
What are the key properties of 2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene?
2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene has a molecular weight of 436.68 g/mol, XLogP of 9.44, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene is sourced from PubChem (CID 19912291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).