CID 139158824

C48H44N8O20V4 — CID 139158824

IUPAC—
SMILESCOC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.[O-2].[O-2].[O-2].[O-2].[O][O-].[O][O-].[O][O-].[O][O-].[V+4].[V+4].[V+4].[V+4]
InChIInChI=1S/4C12H11N2O2.4O2.4O.4V/c4*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*1-2;;;;;;;;/h4*2-9H,1H3;;;;;;;;;;;;/q8*-1;4*-2;4*+4
InChIKeyXUIBPNDCBJHKRL-UHFFFAOYSA-N
MW1256.69 g/mol
LogP-2.98
Rot. Bonds12

About CID 139158824

CID 139158824 (PubChem CID 139158824) has the molecular formula C48H44N8O20V4 and a molecular weight of 1256.69 g/mol.

Molecular Properties

Compound NameCID 139158824
PubChem CID139158824
Molecular FormulaC48H44N8O20V4
Molecular Weight1256.69 g/mol
Exact Mass1256.04
IUPAC Name—
SMILESCOC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.[O-2].[O-2].[O-2].[O-2].[O][O-].[O][O-].[O][O-].[O][O-].[V+4].[V+4].[V+4].[V+4]
InChIInChI=1S/4C12H11N2O2.4O2.4O.4V/c4*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*1-2;;;;;;;;/h4*2-9H,1H3;;;;;;;;;;;;/q8*-1;4*-2;4*+4
InChIKeyXUIBPNDCBJHKRL-UHFFFAOYSA-N
XLogP-2.98
TPSA518.12 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001256.69
LogP ≤ 5-2.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139158824?
The IUPAC name of CID 139158824 (CID 139158824) is not available.
What is the SMILES notation for CID 139158824?
The canonical SMILES for CID 139158824 is COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.[O-2].[O-2].[O-2].[O-2].[O][O-].[O][O-].[O][O-].[O][O-].[V+4].[V+4].[V+4].[V+4].
What is the InChIKey of CID 139158824?
The InChIKey is XUIBPNDCBJHKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H11N2O2.4O2.4O.4V/c4*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*1-2;;;;;;;;/h4*2-9H,1H3;;;;;;;;;;;;/q8*-1;4*-2;4*+4.
What are the key properties of CID 139158824?
CID 139158824 has a molecular weight of 1256.69 g/mol, XLogP of -2.98, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139158824 is sourced from PubChem (CID 139158824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).