1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene

C26H27Cl2NS — CID 170414504

IUPAC1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(c2ccc(C#Cc3cc(Cl)c(N=C=S)c(Cl)c3)cc2)CC1
InChIInChI=1S/C26H27Cl2NS/c1-2-3-4-5-19-8-12-22(13-9-19)23-14-10-20(11-15-23)6-7-21-16-24(27)26(29-18-30)25(28)17-21/h10-11,14-17,19,22H,2-5,8-9,12-13H2,1H3
InChIKeyHTLFFVROFDEVOU-UHFFFAOYSA-N
MW456.48 g/mol
LogP8.98
Rot. Bonds6

About 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene

1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 170414504) has the molecular formula C26H27Cl2NS and a molecular weight of 456.48 g/mol. Its IUPAC name is 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID170414504
Molecular FormulaC26H27Cl2NS
Molecular Weight456.48 g/mol
Exact Mass455.12
IUPAC Name1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(c2ccc(C#Cc3cc(Cl)c(N=C=S)c(Cl)c3)cc2)CC1
InChIInChI=1S/C26H27Cl2NS/c1-2-3-4-5-19-8-12-22(13-9-19)23-14-10-20(11-15-23)6-7-21-16-24(27)26(29-18-30)25(28)17-21/h10-11,14-17,19,22H,2-5,8-9,12-13H2,1H3
InChIKeyHTLFFVROFDEVOU-UHFFFAOYSA-N
XLogP8.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 58.98
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 170414502
1-chloro-5-[2-[4-[4-(cyclopropylmethyl)cyclohexyl]phenyl]ethynyl]-2-isothiocyanato-3-methylbenzene
CID 171419568
1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 175911165
1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1-fluoro-2-isothiocyanato-3-methyl-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 163272795
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189
1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22152674
1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157227
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene (CID 170414504) is 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene is CCCCCC1CCC(c2ccc(C#Cc3cc(Cl)c(N=C=S)c(Cl)c3)cc2)CC1.
What is the InChIKey of 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is HTLFFVROFDEVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2NS/c1-2-3-4-5-19-8-12-22(13-9-19)23-14-10-20(11-15-23)6-7-21-16-24(27)26(29-18-30)25(28)17-21/h10-11,14-17,19,22H,2-5,8-9,12-13H2,1H3.
What are the key properties of 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 456.48 g/mol, XLogP of 8.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 170414504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).