pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride

C125H195F5S5 — CID 173376232

IUPACpentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride
SMILESCCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.CCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.CCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.CCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.CCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.F.F.F.F.F
InChIInChI=1S/5C25H38S.5FH/c5*1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-18-25(26)19-17-24;;;;;/h5*14,16-22,26H,2-13,15H2,1H3;5*1H
InChIKeyCVPGYUCXSCDISO-UHFFFAOYSA-N
MW1953.26 g/mol
LogP42.39
Rot. Bonds40

About pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride

pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride (PubChem CID 173376232) has the molecular formula C125H195F5S5 and a molecular weight of 1953.26 g/mol. Its IUPAC name is pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride
PubChem CID173376232
Molecular FormulaC125H195F5S5
Molecular Weight1953.26 g/mol
Exact Mass1951.38
IUPAC Namepentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride
SMILESCCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.CCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.CCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.CCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.CCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.F.F.F.F.F
InChIInChI=1S/5C25H38S.5FH/c5*1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-18-25(26)19-17-24;;;;;/h5*14,16-22,26H,2-13,15H2,1H3;5*1H
InChIKeyCVPGYUCXSCDISO-UHFFFAOYSA-N
XLogP42.39
TPSA0.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001953.26
LogP ≤ 542.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-heptylcyclohexen-1-yl)benzenethiol
CID 173376322
2-fluoro-1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 70498877
4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139779202
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]-1-(trifluoromethyl)benzene
CID 139779196
4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-1,2-difluorobenzene
CID 102396639
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
1-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 70499884
1-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene
CID 67740005
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene
CID 67739959
4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-1-fluoro-2-(trifluoromethyl)benzene
CID 139779201
1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethyl)benzene
CID 126551449

Frequently Asked Questions

What is the IUPAC name of pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride (CID 173376232) is pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride is CCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.CCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.CCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.CCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.CCCCCCCC1CCC(C2CC=C(c3ccc(S)cc3)CC2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride?
The InChIKey is CVPGYUCXSCDISO-UHFFFAOYSA-N. The full InChI is InChI=1S/5C25H38S.5FH/c5*1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-18-25(26)19-17-24;;;;;/h5*14,16-22,26H,2-13,15H2,1H3;5*1H.
What are the key properties of pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride?
pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride has a molecular weight of 1953.26 g/mol, XLogP of 42.39, 40 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).