CID 134976957

C21H18O6P- — CID 134976957

IUPAC—
SMILESCc1ccc2c(c1)O[P-]13(O2)(Oc2ccc(C)cc2O1)Oc1ccc(C)cc1O3
InChIInChI=1S/C21H18O6P/c1-13-4-7-16-19(10-13)25-28(22-16,23-17-8-5-14(2)11-20(17)26-28)24-18-9-6-15(3)12-21(18)27-28/h4-12H,1-3H3/q-1
InChIKeyAOZRFIYROVHKGR-UHFFFAOYSA-N
MW397.34 g/mol
LogP5.90
Rot. Bonds

About CID 134976957

CID 134976957 (PubChem CID 134976957) has the molecular formula C21H18O6P- and a molecular weight of 397.34 g/mol.

Molecular Properties

Compound NameCID 134976957
PubChem CID134976957
Molecular FormulaC21H18O6P-
Molecular Weight397.34 g/mol
Exact Mass397.08
IUPAC Name—
SMILESCc1ccc2c(c1)O[P-]13(O2)(Oc2ccc(C)cc2O1)Oc1ccc(C)cc1O3
InChIInChI=1S/C21H18O6P/c1-13-4-7-16-19(10-13)25-28(22-16,23-17-8-5-14(2)11-20(17)26-28)24-18-9-6-15(3)12-21(18)27-28/h4-12H,1-3H3/q-1
InChIKeyAOZRFIYROVHKGR-UHFFFAOYSA-N
XLogP5.90
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.34
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 134976957?
The IUPAC name of CID 134976957 (CID 134976957) is not available.
What is the SMILES notation for CID 134976957?
The canonical SMILES for CID 134976957 is Cc1ccc2c(c1)O[P-]13(O2)(Oc2ccc(C)cc2O1)Oc1ccc(C)cc1O3.
What is the InChIKey of CID 134976957?
The InChIKey is AOZRFIYROVHKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6P/c1-13-4-7-16-19(10-13)25-28(22-16,23-17-8-5-14(2)11-20(17)26-28)24-18-9-6-15(3)12-21(18)27-28/h4-12H,1-3H3/q-1.
What are the key properties of CID 134976957?
CID 134976957 has a molecular weight of 397.34 g/mol, XLogP of 5.90, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134976957 is sourced from PubChem (CID 134976957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).