CID 6338312

C27H18Cl3GaI3N3O3+3 — CID 6338312

IUPAC—
SMILES[Ga].[OH2+]c1c(I)cc(Cl)c2cccnc12.[OH2+]c1c(I)cc(Cl)c2cccnc12.[OH2+]c1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/3C9H5ClINO.Ga/c3*10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;/h3*1-4,13H;/p+3
InChIKeyQJDRXQPBYKNLBV-UHFFFAOYSA-Q
MW989.25 g/mol
LogP8.41
Rot. Bonds

About CID 6338312

CID 6338312 (PubChem CID 6338312) has the molecular formula C27H18Cl3GaI3N3O3+3 and a molecular weight of 989.25 g/mol.

Molecular Properties

Compound NameCID 6338312
PubChem CID6338312
Molecular FormulaC27H18Cl3GaI3N3O3+3
Molecular Weight989.25 g/mol
Exact Mass986.68
IUPAC Name—
SMILES[Ga].[OH2+]c1c(I)cc(Cl)c2cccnc12.[OH2+]c1c(I)cc(Cl)c2cccnc12.[OH2+]c1c(I)cc(Cl)c2cccnc12
InChIInChI=1S/3C9H5ClINO.Ga/c3*10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;/h3*1-4,13H;/p+3
InChIKeyQJDRXQPBYKNLBV-UHFFFAOYSA-Q
XLogP8.41
TPSA107.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.25
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 6338312?
The IUPAC name of CID 6338312 (CID 6338312) is not available.
What is the SMILES notation for CID 6338312?
The canonical SMILES for CID 6338312 is [Ga].[OH2+]c1c(I)cc(Cl)c2cccnc12.[OH2+]c1c(I)cc(Cl)c2cccnc12.[OH2+]c1c(I)cc(Cl)c2cccnc12.
What is the InChIKey of CID 6338312?
The InChIKey is QJDRXQPBYKNLBV-UHFFFAOYSA-Q. The full InChI is InChI=1S/3C9H5ClINO.Ga/c3*10-6-4-7(11)9(13)8-5(6)2-1-3-12-8;/h3*1-4,13H;/p+3.
What are the key properties of CID 6338312?
CID 6338312 has a molecular weight of 989.25 g/mol, XLogP of 8.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6338312 is sourced from PubChem (CID 6338312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).