CID 59359069

C31H16IrN3OS2- — CID 59359069

IUPAC—
SMILES[Ir].[c-]1sc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)c2c1c1nccn1c1oc3ccccc3c21
InChIInChI=1S/C31H16N3OS2.Ir/c1-4-10-22-18(7-1)19-8-2-5-11-23(19)34(22)26-14-13-25(37-26)29-27-21(17-36-29)30-32-15-16-33(30)31-28(27)20-9-3-6-12-24(20)35-31;/h1-16H;/q-1;
InChIKeyCBNITQKRVSRKJD-UHFFFAOYSA-N
MW702.84 g/mol
LogP9.07
Rot. Bonds2

About CID 59359069

CID 59359069 (PubChem CID 59359069) has the molecular formula C31H16IrN3OS2- and a molecular weight of 702.84 g/mol.

Molecular Properties

Compound NameCID 59359069
PubChem CID59359069
Molecular FormulaC31H16IrN3OS2-
Molecular Weight702.84 g/mol
Exact Mass703.04
IUPAC Name—
SMILES[Ir].[c-]1sc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)c2c1c1nccn1c1oc3ccccc3c21
InChIInChI=1S/C31H16N3OS2.Ir/c1-4-10-22-18(7-1)19-8-2-5-11-23(19)34(22)26-14-13-25(37-26)29-27-21(17-36-29)30-32-15-16-33(30)31-28(27)20-9-3-6-12-24(20)35-31;/h1-16H;/q-1;
InChIKeyCBNITQKRVSRKJD-UHFFFAOYSA-N
XLogP9.07
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze CID 59359069 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

1-(1-Benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium
CID 169300961
8-(1-Dibenzothiophen-2-ylbenzimidazol-2-yl)-3-(3,5-difluorophenyl)-[1]benzofuro[2,3-b]pyridine
CID 156669067
CID 59358267
CID 59358267
CID 59358647
CID 59358647
CID 59358867
CID 59358867
CID 59358885
CID 59358885
CID 59359313
CID 59359313
CID 59359369
CID 59359369
4-Dibenzofuran-2-yl-2-(5-methylthiophen-2-yl)-1-phenylimidazole
CID 89840500
1-Dibenzofuran-2-yl-4-(5-methylthiophen-2-yl)-2-phenylimidazole
CID 89840502
3-(Benzimidazolo[1,2-a]benzimidazol-5-yl)-[1]benzofuro[2,3-b]pyridine
CID 90090602
9-(6-Pyridin-4-yl-2-pyridinyl)-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene
CID 117984163

Frequently Asked Questions

What is the IUPAC name of CID 59359069?
The IUPAC name of CID 59359069 (CID 59359069) is not available.
What is the SMILES notation for CID 59359069?
The canonical SMILES for CID 59359069 is [Ir].[c-]1sc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)c2c1c1nccn1c1oc3ccccc3c21.
What is the InChIKey of CID 59359069?
The InChIKey is CBNITQKRVSRKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N3OS2.Ir/c1-4-10-22-18(7-1)19-8-2-5-11-23(19)34(22)26-14-13-25(37-26)29-27-21(17-36-29)30-32-15-16-33(30)31-28(27)20-9-3-6-12-24(20)35-31;/h1-16H;/q-1;.
What are the key properties of CID 59359069?
CID 59359069 has a molecular weight of 702.84 g/mol, XLogP of 9.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359069 is sourced from PubChem (CID 59359069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).