iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine

C32H20IrN2S-2 — CID 167354332

IUPACiridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2c1sc1ccccc12
InChIInChI=1S/C21H12NS.C11H8N.Ir/c1-2-8-14(9-3-1)20-21-19(15-10-4-6-12-17(15)22-20)16-11-5-7-13-18(16)23-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10-13H;1-6,8-9H;/q2*-1;
InChIKeyMRRYIUFUWYLAFK-UHFFFAOYSA-N
MW656.81 g/mol
LogP8.62
Rot. Bonds2

About iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine

iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine (PubChem CID 167354332) has the molecular formula C32H20IrN2S-2 and a molecular weight of 656.81 g/mol. Its IUPAC name is iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine
PubChem CID167354332
Molecular FormulaC32H20IrN2S-2
Molecular Weight656.81 g/mol
Exact Mass657.10
IUPAC Nameiridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2c1sc1ccccc12
InChIInChI=1S/C21H12NS.C11H8N.Ir/c1-2-8-14(9-3-1)20-21-19(15-10-4-6-12-17(15)22-20)16-11-5-7-13-18(16)23-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10-13H;1-6,8-9H;/q2*-1;
InChIKeyMRRYIUFUWYLAFK-UHFFFAOYSA-N
XLogP8.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine
CID 167354972
iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole
CID 58281788
iridium;tris(2-phenylpyridine)
CID 23386734
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine
CID 58987207
4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium
CID 164802750
2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine
CID 176584077
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 157078508
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine;2-phenylpyridine
CID 155628605
iridium;17-phenyl-16,20-dithia-18-azapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(14),2,4,6,8,10,12,15(19),17-nonaene;2-phenylpyridine
CID 164757014

Frequently Asked Questions

What is the IUPAC name of iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine?
The IUPAC name of iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine (CID 167354332) is iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine.
What is the SMILES notation for iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine?
The canonical SMILES for iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine is [Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2c1sc1ccccc12.
What is the InChIKey of iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine?
The InChIKey is MRRYIUFUWYLAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12NS.C11H8N.Ir/c1-2-8-14(9-3-1)20-21-19(15-10-4-6-12-17(15)22-20)16-11-5-7-13-18(16)23-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-8,10-13H;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine?
iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine has a molecular weight of 656.81 g/mol, XLogP of 8.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine is sourced from PubChem (CID 167354332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).