sodium dianthracen-9-yl phosphate

C28H18NaO4P — CID 149016466

IUPACsodium dianthracen-9-yl phosphate
SMILESO=P([O-])(Oc1c2ccccc2cc2ccccc12)Oc1c2ccccc2cc2ccccc12.[Na+]
InChIInChI=1S/C28H19O4P.Na/c29-33(30,31-27-23-13-5-1-9-19(23)17-20-10-2-6-14-24(20)27)32-28-25-15-7-3-11-21(25)18-22-12-4-8-16-26(22)28;/h1-18H,(H,29,30);/q;+1/p-1
InChIKeyQCQBGVURGMVXJA-UHFFFAOYSA-M
MW472.41 g/mol
LogP4.23
Rot. Bonds4

About sodium dianthracen-9-yl phosphate

sodium dianthracen-9-yl phosphate (PubChem CID 149016466) has the molecular formula C28H18NaO4P and a molecular weight of 472.41 g/mol. Its IUPAC name is sodium dianthracen-9-yl phosphate.

Molecular Properties

Compound Namesodium dianthracen-9-yl phosphate
PubChem CID149016466
Molecular FormulaC28H18NaO4P
Molecular Weight472.41 g/mol
Exact Mass472.08
IUPAC Namesodium dianthracen-9-yl phosphate
SMILESO=P([O-])(Oc1c2ccccc2cc2ccccc12)Oc1c2ccccc2cc2ccccc12.[Na+]
InChIInChI=1S/C28H19O4P.Na/c29-33(30,31-27-23-13-5-1-9-19(23)17-20-10-2-6-14-24(20)27)32-28-25-15-7-3-11-21(25)18-22-12-4-8-16-26(22)28;/h1-18H,(H,29,30);/q;+1/p-1
InChIKeyQCQBGVURGMVXJA-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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium dianthracen-9-yl phosphate?
The IUPAC name of sodium dianthracen-9-yl phosphate (CID 149016466) is sodium dianthracen-9-yl phosphate.
What is the SMILES notation for sodium dianthracen-9-yl phosphate?
The canonical SMILES for sodium dianthracen-9-yl phosphate is O=P([O-])(Oc1c2ccccc2cc2ccccc12)Oc1c2ccccc2cc2ccccc12.[Na+].
What is the InChIKey of sodium dianthracen-9-yl phosphate?
The InChIKey is QCQBGVURGMVXJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H19O4P.Na/c29-33(30,31-27-23-13-5-1-9-19(23)17-20-10-2-6-14-24(20)27)32-28-25-15-7-3-11-21(25)18-22-12-4-8-16-26(22)28;/h1-18H,(H,29,30);/q;+1/p-1.
What are the key properties of sodium dianthracen-9-yl phosphate?
sodium dianthracen-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 dianthracen-9-yl phosphate is sourced from PubChem (CID 149016466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).