1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene

C32H39NS — CID 162373773

IUPAC1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene
SMILESCCC(CCCC1(CCc2ccc(N=C=S)cc2)C=CC(c2ccccc2)=CC1)C1CCCC1
InChIInChI=1S/C32H39NS/c1-2-27(28-11-6-7-12-28)13-8-21-32(22-18-26-14-16-31(17-15-26)33-25-34)23-19-30(20-24-32)29-9-4-3-5-10-29/h3-5,9-10,14-17,19-20,23,27-28H,2,6-8,11-13,18,21-22,24H2,1H3
InChIKeyAWCOMEYJGHVJKO-UHFFFAOYSA-N
MW469.74 g/mol
LogP9.77
Rot. Bonds11

About 1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene

1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene (PubChem CID 162373773) has the molecular formula C32H39NS and a molecular weight of 469.74 g/mol. Its IUPAC name is 1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene
PubChem CID162373773
Molecular FormulaC32H39NS
Molecular Weight469.74 g/mol
Exact Mass469.28
IUPAC Name1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene
SMILESCCC(CCCC1(CCc2ccc(N=C=S)cc2)C=CC(c2ccccc2)=CC1)C1CCCC1
InChIInChI=1S/C32H39NS/c1-2-27(28-11-6-7-12-28)13-8-21-32(22-18-26-14-16-31(17-15-26)33-25-34)23-19-30(20-24-32)29-9-4-3-5-10-29/h3-5,9-10,14-17,19-20,23,27-28H,2,6-8,11-13,18,21-22,24H2,1H3
InChIKeyAWCOMEYJGHVJKO-UHFFFAOYSA-N
XLogP9.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.74
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene with MolForge

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Related Compounds

1-[2-[1-(difluoromethoxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-ethylbenzene
CID 174249952
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
1-(2-cyclopropylheptyl)-4-phenylbenzene
CID 57023139
5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
CID 169095921
5-cyclohexylheptan-2-ylbenzene
CID 23597687
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 101231370
1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174554144
1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)propane-1,2-diol
CID 175269235
nonan-3-ylcyclopentane
CID 19893531
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 154480579
5-bromo-5-tert-butyl-2-phenylcyclohexa-1,3-diene
CID 170991905

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene?
The IUPAC name of 1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene (CID 162373773) is 1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene.
What is the SMILES notation for 1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene?
The canonical SMILES for 1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene is CCC(CCCC1(CCc2ccc(N=C=S)cc2)C=CC(c2ccccc2)=CC1)C1CCCC1.
What is the InChIKey of 1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene?
The InChIKey is AWCOMEYJGHVJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NS/c1-2-27(28-11-6-7-12-28)13-8-21-32(22-18-26-14-16-31(17-15-26)33-25-34)23-19-30(20-24-32)29-9-4-3-5-10-29/h3-5,9-10,14-17,19-20,23,27-28H,2,6-8,11-13,18,21-22,24H2,1H3.
What are the key properties of 1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene?
1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene has a molecular weight of 469.74 g/mol, XLogP of 9.77, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-cyclopentylhexyl)-4-phenylcyclohexa-2,4-dien-1-yl]ethyl]-4-isothiocyanatobenzene is sourced from PubChem (CID 162373773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).