sodium diphenanthren-9-yl phosphate

C28H18NaO4P — CID 153309827

IUPACsodium diphenanthren-9-yl phosphate
SMILESO=P([O-])(Oc1cc2ccccc2c2ccccc12)Oc1cc2ccccc2c2ccccc12.[Na+]
InChIInChI=1S/C28H19O4P.Na/c29-33(30,31-27-17-19-9-1-3-11-21(19)23-13-5-7-15-25(23)27)32-28-18-20-10-2-4-12-22(20)24-14-6-8-16-26(24)28;/h1-18H,(H,29,30);/q;+1/p-1
InChIKeySRWWSUSMFRYQKH-UHFFFAOYSA-M
MW472.41 g/mol
LogP4.23
Rot. Bonds4

About sodium diphenanthren-9-yl phosphate

sodium diphenanthren-9-yl phosphate (PubChem CID 153309827) has the molecular formula C28H18NaO4P and a molecular weight of 472.41 g/mol. Its IUPAC name is sodium diphenanthren-9-yl phosphate.

Molecular Properties

Compound Namesodium diphenanthren-9-yl phosphate
PubChem CID153309827
Molecular FormulaC28H18NaO4P
Molecular Weight472.41 g/mol
Exact Mass472.08
IUPAC Namesodium diphenanthren-9-yl phosphate
SMILESO=P([O-])(Oc1cc2ccccc2c2ccccc12)Oc1cc2ccccc2c2ccccc12.[Na+]
InChIInChI=1S/C28H19O4P.Na/c29-33(30,31-27-17-19-9-1-3-11-21(19)23-13-5-7-15-25(23)27)32-28-18-20-10-2-4-12-22(20)24-14-6-8-16-26(24)28;/h1-18H,(H,29,30);/q;+1/p-1
InChIKeySRWWSUSMFRYQKH-UHFFFAOYSA-M
XLogP4.23
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze sodium diphenanthren-9-yl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium diphenanthren-9-yl phosphate?
The IUPAC name of sodium diphenanthren-9-yl phosphate (CID 153309827) is sodium diphenanthren-9-yl phosphate.
What is the SMILES notation for sodium diphenanthren-9-yl phosphate?
The canonical SMILES for sodium diphenanthren-9-yl phosphate is O=P([O-])(Oc1cc2ccccc2c2ccccc12)Oc1cc2ccccc2c2ccccc12.[Na+].
What is the InChIKey of sodium diphenanthren-9-yl phosphate?
The InChIKey is SRWWSUSMFRYQKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H19O4P.Na/c29-33(30,31-27-17-19-9-1-3-11-21(19)23-13-5-7-15-25(23)27)32-28-18-20-10-2-4-12-22(20)24-14-6-8-16-26(24)28;/h1-18H,(H,29,30);/q;+1/p-1.
What are the key properties of sodium diphenanthren-9-yl phosphate?
sodium diphenanthren-9-yl phosphate has a molecular weight of 472.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium diphenanthren-9-yl phosphate is sourced from PubChem (CID 153309827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).