CID 23421093

C29H20NO5P — CID 23421093

IUPAC—
SMILESc1ccc(C2=C(c3ccccc3)O[P-]34(O2)(Oc2ccccc2O3)Oc2cccc3ccc[n+]4c23)cc1
InChIInChI=1S/C29H20NO5P/c1-3-11-22(12-4-1)28-29(23-13-5-2-6-14-23)35-36(34-28,31-24-17-7-8-18-25(24)32-36)30-20-10-16-21-15-9-19-26(33-36)27(21)30/h1-20H
InChIKeyQZCTWLNOJHECHE-UHFFFAOYSA-N
MW493.46 g/mol
LogP6.99
Rot. Bonds2

About CID 23421093

CID 23421093 (PubChem CID 23421093) has the molecular formula C29H20NO5P and a molecular weight of 493.46 g/mol.

Molecular Properties

Compound NameCID 23421093
PubChem CID23421093
Molecular FormulaC29H20NO5P
Molecular Weight493.46 g/mol
Exact Mass493.11
IUPAC Name—
SMILESc1ccc(C2=C(c3ccccc3)O[P-]34(O2)(Oc2ccccc2O3)Oc2cccc3ccc[n+]4c23)cc1
InChIInChI=1S/C29H20NO5P/c1-3-11-22(12-4-1)28-29(23-13-5-2-6-14-23)35-36(34-28,31-24-17-7-8-18-25(24)32-36)30-20-10-16-21-15-9-19-26(33-36)27(21)30/h1-20H
InChIKeyQZCTWLNOJHECHE-UHFFFAOYSA-N
XLogP6.99
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 23421093?
The IUPAC name of CID 23421093 (CID 23421093) is not available.
What is the SMILES notation for CID 23421093?
The canonical SMILES for CID 23421093 is c1ccc(C2=C(c3ccccc3)O[P-]34(O2)(Oc2ccccc2O3)Oc2cccc3ccc[n+]4c23)cc1.
What is the InChIKey of CID 23421093?
The InChIKey is QZCTWLNOJHECHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20NO5P/c1-3-11-22(12-4-1)28-29(23-13-5-2-6-14-23)35-36(34-28,31-24-17-7-8-18-25(24)32-36)30-20-10-16-21-15-9-19-26(33-36)27(21)30/h1-20H.
What are the key properties of CID 23421093?
CID 23421093 has a molecular weight of 493.46 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23421093 is sourced from PubChem (CID 23421093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).