CID 67928069

C21H21NaO4P — CID 67928069

IUPAC—
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.[Na]
InChIInChI=1S/C21H21O4P.Na/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;/h4-15H,1-3H3;
InChIKeyOUDGIPRQPIVNQZ-UHFFFAOYSA-N
MW391.36 g/mol
LogP5.88
Rot. Bonds6

About CID 67928069

CID 67928069 (PubChem CID 67928069) has the molecular formula C21H21NaO4P and a molecular weight of 391.36 g/mol.

Molecular Properties

Compound NameCID 67928069
PubChem CID67928069
Molecular FormulaC21H21NaO4P
Molecular Weight391.36 g/mol
Exact Mass391.11
IUPAC Name—
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.[Na]
InChIInChI=1S/C21H21O4P.Na/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;/h4-15H,1-3H3;
InChIKeyOUDGIPRQPIVNQZ-UHFFFAOYSA-N
XLogP5.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.36
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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isocyanic acid;tris(4-methylphenyl) phosphate
CID 174832408
guanidine;tris(4-methylphenyl) phosphate
CID 174666198
anthracene-9,10-dione;tris(4-methylphenyl) phosphate
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bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
CID 44630431
[2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate
CID 91534838

Frequently Asked Questions

What is the IUPAC name of CID 67928069?
The IUPAC name of CID 67928069 (CID 67928069) is not available.
What is the SMILES notation for CID 67928069?
The canonical SMILES for CID 67928069 is Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.[Na].
What is the InChIKey of CID 67928069?
The InChIKey is OUDGIPRQPIVNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P.Na/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;/h4-15H,1-3H3;.
What are the key properties of CID 67928069?
CID 67928069 has a molecular weight of 391.36 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67928069 is sourced from PubChem (CID 67928069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).