CID 139138291

C72H60FeN7O11P4- — CID 139138291

IUPAC—
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe].[N]=O.[N]=O.c1ccc(P(=N[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(P(=N[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C36H30NP2.Fe.3NO3.2NO/c2*1-7-19-31(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;;3*2-1(3)4;2*1-2/h2*1-30H;;;;;;/q2*+1;;3*-1;;
InChIKeyBKTMHVSHEYCTIM-UHFFFAOYSA-N
MW1379.05 g/mol
LogP12.53
Rot. Bonds14

About CID 139138291

CID 139138291 (PubChem CID 139138291) has the molecular formula C72H60FeN7O11P4- and a molecular weight of 1379.05 g/mol.

Molecular Properties

Compound NameCID 139138291
PubChem CID139138291
Molecular FormulaC72H60FeN7O11P4-
Molecular Weight1379.05 g/mol
Exact Mass1378.27
IUPAC Name—
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe].[N]=O.[N]=O.c1ccc(P(=N[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(P(=N[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C36H30NP2.Fe.3NO3.2NO/c2*1-7-19-31(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;;3*2-1(3)4;2*1-2/h2*1-30H;;;;;;/q2*+1;;3*-1;;
InChIKeyBKTMHVSHEYCTIM-UHFFFAOYSA-N
XLogP12.53
TPSA302.06 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.05
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

Analyze CID 139138291 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 CID 139138291?
The IUPAC name of CID 139138291 (CID 139138291) is not available.
What is the SMILES notation for CID 139138291?
The canonical SMILES for CID 139138291 is O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe].[N]=O.[N]=O.c1ccc(P(=N[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(P(=N[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 139138291?
The InChIKey is BKTMHVSHEYCTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H30NP2.Fe.3NO3.2NO/c2*1-7-19-31(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;;3*2-1(3)4;2*1-2/h2*1-30H;;;;;;/q2*+1;;3*-1;;.
What are the key properties of CID 139138291?
CID 139138291 has a molecular weight of 1379.05 g/mol, XLogP of 12.53, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139138291 is sourced from PubChem (CID 139138291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).