dibismuth;phthalate;urea

C25H16Bi2N2O13 — CID 161346860

IUPACdibismuth;phthalate;urea
SMILESNC(N)=O.O=C([O-])c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1C(=O)[O-].[Bi+3].[Bi+3]
InChIInChI=1S/3C8H6O4.CH4N2O.2Bi/c3*9-7(10)5-3-1-2-4-6(5)8(11)12;2-1(3)4;;/h3*1-4H,(H,9,10)(H,11,12);(H4,2,3,4);;/q;;;;2*+3/p-6
InChIKeyVNKNJGYETZCMDP-UHFFFAOYSA-H
MW970.36 g/mol
LogP-6.50
Rot. Bonds6

About dibismuth;phthalate;urea

dibismuth;phthalate;urea (PubChem CID 161346860) has the molecular formula C25H16Bi2N2O13 and a molecular weight of 970.36 g/mol. Its IUPAC name is dibismuth;phthalate;urea.

Molecular Properties

Compound Namedibismuth;phthalate;urea
PubChem CID161346860
Molecular FormulaC25H16Bi2N2O13
Molecular Weight970.36 g/mol
Exact Mass970.03
IUPAC Namedibismuth;phthalate;urea
SMILESNC(N)=O.O=C([O-])c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1C(=O)[O-].[Bi+3].[Bi+3]
InChIInChI=1S/3C8H6O4.CH4N2O.2Bi/c3*9-7(10)5-3-1-2-4-6(5)8(11)12;2-1(3)4;;/h3*1-4H,(H,9,10)(H,11,12);(H4,2,3,4);;/q;;;;2*+3/p-6
InChIKeyVNKNJGYETZCMDP-UHFFFAOYSA-H
XLogP-6.50
TPSA309.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.36
LogP ≤ 5-6.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze dibismuth;phthalate;urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-carbamoylbenzoate
CID 3373391
strontium;barium(2+);phthalate;zirconium(4+)
CID 174634619
disilver;phthalate
CID 21449237
pentakis(lead(2+));phthalate
CID 173427098
trimagnesium;phthalate
CID 142758668
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393
calcium bis(2-carbamoylbenzoate)
CID 158845226
disodium;hydron;phthalate
CID 23089010
bis(lead(2+));phthalate;dihydroxide
CID 102446618
2-carboxybenzoate;thallium(1+)
CID 101403196
2-carboxybenzoate;rubidium(1+)
CID 23665340

Frequently Asked Questions

What is the IUPAC name of dibismuth;phthalate;urea?
The IUPAC name of dibismuth;phthalate;urea (CID 161346860) is dibismuth;phthalate;urea.
What is the SMILES notation for dibismuth;phthalate;urea?
The canonical SMILES for dibismuth;phthalate;urea is NC(N)=O.O=C([O-])c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1C(=O)[O-].O=C([O-])c1ccccc1C(=O)[O-].[Bi+3].[Bi+3].
What is the InChIKey of dibismuth;phthalate;urea?
The InChIKey is VNKNJGYETZCMDP-UHFFFAOYSA-H. The full InChI is InChI=1S/3C8H6O4.CH4N2O.2Bi/c3*9-7(10)5-3-1-2-4-6(5)8(11)12;2-1(3)4;;/h3*1-4H,(H,9,10)(H,11,12);(H4,2,3,4);;/q;;;;2*+3/p-6.
What are the key properties of dibismuth;phthalate;urea?
dibismuth;phthalate;urea has a molecular weight of 970.36 g/mol, XLogP of -6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dibismuth;phthalate;urea is sourced from PubChem (CID 161346860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).