tri(113C)cyclohexatrienyl phosphite

C18H15O3P — CID 101432390

IUPACtri(113C)cyclohexatrienyl phosphite
SMILESc1cc[13c](OP(O[13c]2ccccc2)O[13c]2ccccc2)cc1
InChIInChI=1S/C18H15O3P/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H/i16+1,17+1,18+1
InChIKeyHVLLSGMXQDNUAL-XMILSLRWSA-N
MW313.27 g/mol
LogP5.45
Rot. Bonds6

About tri(113C)cyclohexatrienyl phosphite

tri(113C)cyclohexatrienyl phosphite (PubChem CID 101432390) has the molecular formula C18H15O3P and a molecular weight of 313.27 g/mol. Its IUPAC name is tri(113C)cyclohexatrienyl phosphite.

Molecular Properties

Compound Nametri(113C)cyclohexatrienyl phosphite
PubChem CID101432390
Molecular FormulaC18H15O3P
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Nametri(113C)cyclohexatrienyl phosphite
SMILESc1cc[13c](OP(O[13c]2ccccc2)O[13c]2ccccc2)cc1
InChIInChI=1S/C18H15O3P/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H/i16+1,17+1,18+1
InChIKeyHVLLSGMXQDNUAL-XMILSLRWSA-N
XLogP5.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.27
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triphenyl phosphite
CID 7540
carbon monoxide;manganese;bis(triphenyl phosphite)
CID 135047588
nickel(2+);nitroxyl anion;bis(triphenyl phosphite);bromide
CID 173453911
triphenyl phosphite sulfite
CID 22067374
diphenoxyphosphanyloxymethyl diphenyl phosphite
CID 171611986
ethane;methyl diphenyl phosphite
CID 161074644
chloromethylbenzene;triphenyl phosphite
CID 158515222
(4-tert-butylphenyl) diphenyl phosphite
CID 19796180
(4-diphenoxyphosphanyloxyphenyl) diphenyl phosphate
CID 126496961
nickel(2+);nitroxyl anion;bis(triphenyl phosphite);isothiocyanate
CID 173453712
bis(4-formylphenyl) phenyl phosphite
CID 146390093
diphenyl (2,4,6-trimethylphenyl) phosphite
CID 23454654

Frequently Asked Questions

What is the IUPAC name of tri(113C)cyclohexatrienyl phosphite?
The IUPAC name of tri(113C)cyclohexatrienyl phosphite (CID 101432390) is tri(113C)cyclohexatrienyl phosphite.
What is the SMILES notation for tri(113C)cyclohexatrienyl phosphite?
The canonical SMILES for tri(113C)cyclohexatrienyl phosphite is c1cc[13c](OP(O[13c]2ccccc2)O[13c]2ccccc2)cc1.
What is the InChIKey of tri(113C)cyclohexatrienyl phosphite?
The InChIKey is HVLLSGMXQDNUAL-XMILSLRWSA-N. The full InChI is InChI=1S/C18H15O3P/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H/i16+1,17+1,18+1.
What are the key properties of tri(113C)cyclohexatrienyl phosphite?
tri(113C)cyclohexatrienyl phosphite has a molecular weight of 313.27 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tri(113C)cyclohexatrienyl phosphite is sourced from PubChem (CID 101432390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).