iridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole)

C38H26IrN3S2 — CID 58556229

IUPACiridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole)
SMILESCc1cc[c-]c(-c2ccccn2)c1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/2C13H8NS.C12H10N.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;/h2*1-6,8-9H;2-5,7-9H,1H3;/q3*-1;+3
InChIKeyKZLDVFSEABLPAR-UHFFFAOYSA-N
MW781.00 g/mol
LogP10.38
Rot. Bonds3

About iridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole)

iridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole) (PubChem CID 58556229) has the molecular formula C38H26IrN3S2 and a molecular weight of 781.00 g/mol. Its IUPAC name is iridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole).

Molecular Properties

Compound Nameiridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole)
PubChem CID58556229
Molecular FormulaC38H26IrN3S2
Molecular Weight781.00 g/mol
Exact Mass781.12
IUPAC Nameiridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole)
SMILESCc1cc[c-]c(-c2ccccn2)c1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/2C13H8NS.C12H10N.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;/h2*1-6,8-9H;2-5,7-9H,1H3;/q3*-1;+3
InChIKeyKZLDVFSEABLPAR-UHFFFAOYSA-N
XLogP10.38
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole)?
The IUPAC name of iridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole) (CID 58556229) is iridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole).
What is the SMILES notation for iridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole)?
The canonical SMILES for iridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole) is Cc1cc[c-]c(-c2ccccn2)c1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of iridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole)?
The InChIKey is KZLDVFSEABLPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H8NS.C12H10N.Ir/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;/h2*1-6,8-9H;2-5,7-9H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole)?
iridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole) has a molecular weight of 781.00 g/mol, XLogP of 10.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-(3-methylbenzene-6-id-1-yl)pyridine;bis(2-phenyl-1,3-benzothiazole) is sourced from PubChem (CID 58556229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).