chloromethylcyclohexane;triphenylphosphane

C25H28ClP — CID 87799022

IUPACchloromethylcyclohexane;triphenylphosphane
SMILESClCC1CCCCC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C7H13Cl/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-7-4-2-1-3-5-7/h1-15H;7H,1-6H2
InChIKeyMQYRUJRXBDDIKT-UHFFFAOYSA-N
MW394.93 g/mol
LogP6.25
Rot. Bonds4

About chloromethylcyclohexane;triphenylphosphane

chloromethylcyclohexane;triphenylphosphane (PubChem CID 87799022) has the molecular formula C25H28ClP and a molecular weight of 394.93 g/mol. Its IUPAC name is chloromethylcyclohexane;triphenylphosphane.

Molecular Properties

Compound Namechloromethylcyclohexane;triphenylphosphane
PubChem CID87799022
Molecular FormulaC25H28ClP
Molecular Weight394.93 g/mol
Exact Mass394.16
IUPAC Namechloromethylcyclohexane;triphenylphosphane
SMILESClCC1CCCCC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C7H13Cl/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-7-4-2-1-3-5-7/h1-15H;7H,1-6H2
InChIKeyMQYRUJRXBDDIKT-UHFFFAOYSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-diphenylphosphanylphenyl)cyclohexyl]phenyl]-diphenylphosphane
CID 159402940
bis(cyclopentyl(diphenyl)phosphane);dichloromethane
CID 160785084
triphenylphosphane
CID 139056248
chlorogold;triphenylphosphane
CID 10874691
chlorosilver;triphenylphosphane
CID 12824775
cyclooctene;triphenylphosphane
CID 175429598
tris(triphenylphosphane);trihydrochloride
CID 173282987
palladium;bis(triphenylphosphane)
CID 10122028
tris(triphenylphosphane);hydrobromide
CID 172722268
plutonium;triphenylphosphane
CID 161300359
iron dihydride;tetrakis(triphenylphosphane)
CID 172730134
tetrakis(triphenylphosphane);dihydrochloride
CID 172855409

Frequently Asked Questions

What is the IUPAC name of chloromethylcyclohexane;triphenylphosphane?
The IUPAC name of chloromethylcyclohexane;triphenylphosphane (CID 87799022) is chloromethylcyclohexane;triphenylphosphane.
What is the SMILES notation for chloromethylcyclohexane;triphenylphosphane?
The canonical SMILES for chloromethylcyclohexane;triphenylphosphane is ClCC1CCCCC1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of chloromethylcyclohexane;triphenylphosphane?
The InChIKey is MQYRUJRXBDDIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C7H13Cl/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-6-7-4-2-1-3-5-7/h1-15H;7H,1-6H2.
What are the key properties of chloromethylcyclohexane;triphenylphosphane?
chloromethylcyclohexane;triphenylphosphane has a molecular weight of 394.93 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylcyclohexane;triphenylphosphane is sourced from PubChem (CID 87799022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).