CID 139138288

C36H30FeN5O8P2- — CID 139138288

IUPAC—
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe].[N]=O.[N]=O.c1ccc(P(=N[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H30NP2.Fe.2NO3.2NO/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;;2*2-1(3)4;2*1-2/h1-30H;;;;;/q+1;;2*-1;;
InChIKeyAMDNZNFEOFBSQR-UHFFFAOYSA-N
MW778.46 g/mol
LogP5.70
Rot. Bonds7

About CID 139138288

CID 139138288 (PubChem CID 139138288) has the molecular formula C36H30FeN5O8P2- and a molecular weight of 778.46 g/mol.

Molecular Properties

Compound NameCID 139138288
PubChem CID139138288
Molecular FormulaC36H30FeN5O8P2-
Molecular Weight778.46 g/mol
Exact Mass778.09
IUPAC Name—
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe].[N]=O.[N]=O.c1ccc(P(=N[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H30NP2.Fe.2NO3.2NO/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;;2*2-1(3)4;2*1-2/h1-30H;;;;;/q+1;;2*-1;;
InChIKeyAMDNZNFEOFBSQR-UHFFFAOYSA-N
XLogP5.70
TPSA223.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139138288?
The IUPAC name of CID 139138288 (CID 139138288) is not available.
What is the SMILES notation for CID 139138288?
The canonical SMILES for CID 139138288 is O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe].[N]=O.[N]=O.c1ccc(P(=N[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 139138288?
The InChIKey is AMDNZNFEOFBSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30NP2.Fe.2NO3.2NO/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;;2*2-1(3)4;2*1-2/h1-30H;;;;;/q+1;;2*-1;;.
What are the key properties of CID 139138288?
CID 139138288 has a molecular weight of 778.46 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139138288 is sourced from PubChem (CID 139138288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).