[4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite

C26H31O3P — CID 175187514

IUPAC[4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite
SMILESCCCCc1c(-c2ccccc2CC)cc(OP(O)O)c(CC)c1-c1ccccc1
InChIInChI=1S/C26H31O3P/c1-4-7-16-23-24(22-17-12-11-13-19(22)5-2)18-25(29-30(27)28)21(6-3)26(23)20-14-9-8-10-15-20/h8-15,17-18,27-28H,4-7,16H2,1-3H3
InChIKeyOODQNZNTGCQJRJ-UHFFFAOYSA-N
MW422.51 g/mol
LogP7.08
Rot. Bonds9

About [4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite

[4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite (PubChem CID 175187514) has the molecular formula C26H31O3P and a molecular weight of 422.51 g/mol. Its IUPAC name is [4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite
PubChem CID175187514
Molecular FormulaC26H31O3P
Molecular Weight422.51 g/mol
Exact Mass422.20
IUPAC Name[4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite
SMILESCCCCc1c(-c2ccccc2CC)cc(OP(O)O)c(CC)c1-c1ccccc1
InChIInChI=1S/C26H31O3P/c1-4-7-16-23-24(22-17-12-11-13-19(22)5-2)18-25(29-30(27)28)21(6-3)26(23)20-14-9-8-10-15-20/h8-15,17-18,27-28H,4-7,16H2,1-3H3
InChIKeyOODQNZNTGCQJRJ-UHFFFAOYSA-N
XLogP7.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dibutyl-2-nonyl-3-phenylphenyl) dihydrogen phosphite
CID 88767163
[2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate
CID 87300551
[2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate
CID 87299850
[5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
CID 87300386
[2,3-di(nonyl)-4,5-bis(2-nonylphenyl)phenyl] phosphite
CID 19065302
(2,4-dibutyl-5-methylphenyl) dihydrogen phosphite
CID 151672758
1,3-dibutyl-2-phenylbenzene
CID 15421912
1-butyl-2-phenylbenzene;dihydroxy(oxo)phosphanium
CID 174532098
[2-(2,6-dibutylphenyl)-3-phenylphenyl]phosphonous acid
CID 150627398
carbonic acid;1-ethyl-2-(2-phenylphenyl)benzene
CID 67179432
[5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate
CID 87300139
(2,3,4-tripentylphenyl) dihydrogen phosphite
CID 141324371

Frequently Asked Questions

What is the IUPAC name of [4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite?
The IUPAC name of [4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite (CID 175187514) is [4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite.
What is the SMILES notation for [4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite?
The canonical SMILES for [4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite is CCCCc1c(-c2ccccc2CC)cc(OP(O)O)c(CC)c1-c1ccccc1.
What is the InChIKey of [4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite?
The InChIKey is OODQNZNTGCQJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O3P/c1-4-7-16-23-24(22-17-12-11-13-19(22)5-2)18-25(29-30(27)28)21(6-3)26(23)20-14-9-8-10-15-20/h8-15,17-18,27-28H,4-7,16H2,1-3H3.
What are the key properties of [4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite?
[4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite has a molecular weight of 422.51 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite is sourced from PubChem (CID 175187514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).