1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene

C32H49NS — CID 22157227

IUPAC1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
SMILESCCCCCCCC1CCC(C2CCC(C3CCC(c4ccc(N=C=S)cc4)CC3)CC2)CC1
InChIInChI=1S/C32H49NS/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)27-12-14-28(15-13-27)29-16-18-30(19-17-29)31-20-22-32(23-21-31)33-24-34/h20-23,25-30H,2-19H2,1H3
InChIKeyDXTYRSSQRBQESB-UHFFFAOYSA-N
MW479.82 g/mol
LogP10.67
Rot. Bonds10

About 1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene

1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene (PubChem CID 22157227) has the molecular formula C32H49NS and a molecular weight of 479.82 g/mol. Its IUPAC name is 1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
PubChem CID22157227
Molecular FormulaC32H49NS
Molecular Weight479.82 g/mol
Exact Mass479.36
IUPAC Name1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
SMILESCCCCCCCC1CCC(C2CCC(C3CCC(c4ccc(N=C=S)cc4)CC3)CC2)CC1
InChIInChI=1S/C32H49NS/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)27-12-14-28(15-13-27)29-16-18-30(19-17-29)31-20-22-32(23-21-31)33-24-34/h20-23,25-30H,2-19H2,1H3
InChIKeyDXTYRSSQRBQESB-UHFFFAOYSA-N
XLogP10.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.82
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene with MolForge

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Related Compounds

1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189
1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22152674
1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene
CID 168853386
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
4-[4-(4-heptylcyclohexyl)cyclohexyl]phenol
CID 139983091
4-[4-(4-hexylcyclohexyl)cyclohexyl]aniline
CID 70180506
1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
CID 161029870
1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739070
1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene
CID 88596661
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene?
The IUPAC name of 1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene (CID 22157227) is 1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene.
What is the SMILES notation for 1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene?
The canonical SMILES for 1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene is CCCCCCCC1CCC(C2CCC(C3CCC(c4ccc(N=C=S)cc4)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene?
The InChIKey is DXTYRSSQRBQESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NS/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)27-12-14-28(15-13-27)29-16-18-30(19-17-29)31-20-22-32(23-21-31)33-24-34/h20-23,25-30H,2-19H2,1H3.
What are the key properties of 1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene?
1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene has a molecular weight of 479.82 g/mol, XLogP of 10.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene is sourced from PubChem (CID 22157227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).