1-diphenylphosphoryl-4-octylbenzene

C26H31OP — CID 154968938

IUPAC1-diphenylphosphoryl-4-octylbenzene
SMILESCCCCCCCCc1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31OP/c1-2-3-4-5-6-9-14-23-19-21-26(22-20-23)28(27,24-15-10-7-11-16-24)25-17-12-8-13-18-25/h7-8,10-13,15-22H,2-6,9,14H2,1H3
InChIKeyYHEPERRPNGFQHE-UHFFFAOYSA-N
MW390.51 g/mol
LogP6.23
Rot. Bonds10

About 1-diphenylphosphoryl-4-octylbenzene

1-diphenylphosphoryl-4-octylbenzene (PubChem CID 154968938) has the molecular formula C26H31OP and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-diphenylphosphoryl-4-octylbenzene.

Molecular Properties

Compound Name1-diphenylphosphoryl-4-octylbenzene
PubChem CID154968938
Molecular FormulaC26H31OP
Molecular Weight390.51 g/mol
Exact Mass390.21
IUPAC Name1-diphenylphosphoryl-4-octylbenzene
SMILESCCCCCCCCc1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31OP/c1-2-3-4-5-6-9-14-23-19-21-26(22-20-23)28(27,24-15-10-7-11-16-24)25-17-12-8-13-18-25/h7-8,10-13,15-22H,2-6,9,14H2,1H3
InChIKeyYHEPERRPNGFQHE-UHFFFAOYSA-N
XLogP6.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
CID 101073321
1-pentadecyl-4-phenylbenzene
CID 57166115
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
(4-pentadecylphenyl)phosphonic acid
CID 68995736
dodecylbenzene;sulfane
CID 20560423
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of 1-diphenylphosphoryl-4-octylbenzene?
The IUPAC name of 1-diphenylphosphoryl-4-octylbenzene (CID 154968938) is 1-diphenylphosphoryl-4-octylbenzene.
What is the SMILES notation for 1-diphenylphosphoryl-4-octylbenzene?
The canonical SMILES for 1-diphenylphosphoryl-4-octylbenzene is CCCCCCCCc1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-diphenylphosphoryl-4-octylbenzene?
The InChIKey is YHEPERRPNGFQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31OP/c1-2-3-4-5-6-9-14-23-19-21-26(22-20-23)28(27,24-15-10-7-11-16-24)25-17-12-8-13-18-25/h7-8,10-13,15-22H,2-6,9,14H2,1H3.
What are the key properties of 1-diphenylphosphoryl-4-octylbenzene?
1-diphenylphosphoryl-4-octylbenzene has a molecular weight of 390.51 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diphenylphosphoryl-4-octylbenzene is sourced from PubChem (CID 154968938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).