1,3-bis(dibutylphosphoryl)benzene

C22H40O2P2 — CID 23418369

IUPAC1,3-bis(dibutylphosphoryl)benzene
SMILESCCCCP(=O)(CCCC)c1cccc(P(=O)(CCCC)CCCC)c1
InChIInChI=1S/C22H40O2P2/c1-5-9-16-25(23,17-10-6-2)21-14-13-15-22(20-21)26(24,18-11-7-3)19-12-8-4/h13-15,20H,5-12,16-19H2,1-4H3
InChIKeyBYTIPVRQLIDAED-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.86
Rot. Bonds14

About 1,3-bis(dibutylphosphoryl)benzene

1,3-bis(dibutylphosphoryl)benzene (PubChem CID 23418369) has the molecular formula C22H40O2P2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1,3-bis(dibutylphosphoryl)benzene.

Molecular Properties

Compound Name1,3-bis(dibutylphosphoryl)benzene
PubChem CID23418369
Molecular FormulaC22H40O2P2
Molecular Weight398.51 g/mol
Exact Mass398.25
IUPAC Name1,3-bis(dibutylphosphoryl)benzene
SMILESCCCCP(=O)(CCCC)c1cccc(P(=O)(CCCC)CCCC)c1
InChIInChI=1S/C22H40O2P2/c1-5-9-16-25(23,17-10-6-2)21-14-13-15-22(20-21)26(24,18-11-7-3)19-12-8-4/h13-15,20H,5-12,16-19H2,1-4H3
InChIKeyBYTIPVRQLIDAED-UHFFFAOYSA-N
XLogP6.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(dibutylphosphoryl)benzene?
The IUPAC name of 1,3-bis(dibutylphosphoryl)benzene (CID 23418369) is 1,3-bis(dibutylphosphoryl)benzene.
What is the SMILES notation for 1,3-bis(dibutylphosphoryl)benzene?
The canonical SMILES for 1,3-bis(dibutylphosphoryl)benzene is CCCCP(=O)(CCCC)c1cccc(P(=O)(CCCC)CCCC)c1.
What is the InChIKey of 1,3-bis(dibutylphosphoryl)benzene?
The InChIKey is BYTIPVRQLIDAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2P2/c1-5-9-16-25(23,17-10-6-2)21-14-13-15-22(20-21)26(24,18-11-7-3)19-12-8-4/h13-15,20H,5-12,16-19H2,1-4H3.
What are the key properties of 1,3-bis(dibutylphosphoryl)benzene?
1,3-bis(dibutylphosphoryl)benzene has a molecular weight of 398.51 g/mol, XLogP of 6.86, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(dibutylphosphoryl)benzene is sourced from PubChem (CID 23418369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).