phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite)

C99H189O9P5 — CID 172726216

IUPACphosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite)
SMILESCCCCCCCCCc1ccc(OP(O)O)c(CCCCCCCCC)c1CCCCCCCCC.CCCCCCCCCc1ccc(OP(O)O)c(CCCCCCCCC)c1CCCCCCCCC.CCCCCCCCCc1ccc(OP(O)O)c(CCCCCCCCC)c1CCCCCCCCC.P.P
InChIInChI=1S/3C33H61O3P.2H3P/c3*1-4-7-10-13-16-19-22-25-30-28-29-33(36-37(34)35)32(27-24-21-18-15-12-9-6-3)31(30)26-23-20-17-14-11-8-5-2;;/h3*28-29,34-35H,4-27H2,1-3H3;2*1H3
InChIKeyHEKJWPLNKNZYCA-UHFFFAOYSA-N
MW1678.46 g/mol
LogP33.58
Rot. Bonds78

About phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite)

phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite) (PubChem CID 172726216) has the molecular formula C99H189O9P5 and a molecular weight of 1678.46 g/mol. Its IUPAC name is phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite).

Molecular Properties

Compound Namephosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite)
PubChem CID172726216
Molecular FormulaC99H189O9P5
Molecular Weight1678.46 g/mol
Exact Mass1677.30
IUPAC Namephosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite)
SMILESCCCCCCCCCc1ccc(OP(O)O)c(CCCCCCCCC)c1CCCCCCCCC.CCCCCCCCCc1ccc(OP(O)O)c(CCCCCCCCC)c1CCCCCCCCC.CCCCCCCCCc1ccc(OP(O)O)c(CCCCCCCCC)c1CCCCCCCCC.P.P
InChIInChI=1S/3C33H61O3P.2H3P/c3*1-4-7-10-13-16-19-22-25-30-28-29-33(36-37(34)35)32(27-24-21-18-15-12-9-6-3)31(30)26-23-20-17-14-11-8-5-2;;/h3*28-29,34-35H,4-27H2,1-3H3;2*1H3
InChIKeyHEKJWPLNKNZYCA-UHFFFAOYSA-N
XLogP33.58
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds78
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001678.46
LogP ≤ 533.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4-tripentylphenyl) dihydrogen phosphite
CID 141324371
(3,4-dichloro-2-octylphenyl) dihydrogen phosphite
CID 172843838
[2,3,4-tri(nonyl)phenyl] hydrogen sulfite
CID 154149359
dihydroxy-sulfanylidene-(2,3,4-trihexylphenoxy)-λ5-phosphane
CID 23331135
(2,4-dibutylphenyl) dihydrogen phosphite
CID 67509897
3,4-diheptyl-2-hexylphenol
CID 66866250
diphenyl hydrogen phosphite;(2-nonylphenyl) dihydrogen phosphite
CID 88805641
(4,5-dibutyl-2-nonyl-3-phenylphenyl) dihydrogen phosphite
CID 88767163
(2,5-ditert-butyl-4-octylphenyl) dihydrogen phosphite
CID 150612862
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
bis(2-nonylphenyl) hydrogen phosphite
CID 14876803

Frequently Asked Questions

What is the IUPAC name of phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite)?
The IUPAC name of phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite) (CID 172726216) is phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite).
What is the SMILES notation for phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite)?
The canonical SMILES for phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite) is CCCCCCCCCc1ccc(OP(O)O)c(CCCCCCCCC)c1CCCCCCCCC.CCCCCCCCCc1ccc(OP(O)O)c(CCCCCCCCC)c1CCCCCCCCC.CCCCCCCCCc1ccc(OP(O)O)c(CCCCCCCCC)c1CCCCCCCCC.P.P.
What is the InChIKey of phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite)?
The InChIKey is HEKJWPLNKNZYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C33H61O3P.2H3P/c3*1-4-7-10-13-16-19-22-25-30-28-29-33(36-37(34)35)32(27-24-21-18-15-12-9-6-3)31(30)26-23-20-17-14-11-8-5-2;;/h3*28-29,34-35H,4-27H2,1-3H3;2*1H3.
What are the key properties of phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite)?
phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite) has a molecular weight of 1678.46 g/mol, XLogP of 33.58, 78 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite) is sourced from PubChem (CID 172726216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).