CID 165170192

C31H21IrN3S-2 — CID 165170192

IUPAC—
SMILESCc1cc2c(cc3c4c(nccc42)-c2[c-]cccc2S3)c(C)n1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H13N2S.C11H8N.Ir/c1-11-9-16-13-7-8-21-20-14-5-3-4-6-17(14)23-18(19(13)20)10-15(16)12(2)22-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-4,6-10H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyKSUISFLDSGAQEW-UHFFFAOYSA-N
MW659.81 g/mol
LogP7.88
Rot. Bonds1

About CID 165170192

CID 165170192 (PubChem CID 165170192) has the molecular formula C31H21IrN3S-2 and a molecular weight of 659.81 g/mol.

Molecular Properties

Compound NameCID 165170192
PubChem CID165170192
Molecular FormulaC31H21IrN3S-2
Molecular Weight659.81 g/mol
Exact Mass660.11
IUPAC Name—
SMILESCc1cc2c(cc3c4c(nccc42)-c2[c-]cccc2S3)c(C)n1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H13N2S.C11H8N.Ir/c1-11-9-16-13-7-8-21-20-14-5-3-4-6-17(14)23-18(19(13)20)10-15(16)12(2)22-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-4,6-10H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyKSUISFLDSGAQEW-UHFFFAOYSA-N
XLogP7.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 165170192?
The IUPAC name of CID 165170192 (CID 165170192) is not available.
What is the SMILES notation for CID 165170192?
The canonical SMILES for CID 165170192 is Cc1cc2c(cc3c4c(nccc42)-c2[c-]cccc2S3)c(C)n1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 165170192?
The InChIKey is KSUISFLDSGAQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N2S.C11H8N.Ir/c1-11-9-16-13-7-8-21-20-14-5-3-4-6-17(14)23-18(19(13)20)10-15(16)12(2)22-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-4,6-10H,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 165170192?
CID 165170192 has a molecular weight of 659.81 g/mol, XLogP of 7.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165170192 is sourced from PubChem (CID 165170192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).