10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine

C37H34Ir3N3S-3 — CID 158596255

IUPAC10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine
SMILESCC.CC.[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C13H8N.C11H8N.C9H6NS.2C2H6.3Ir/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-6-10-8(4-1)9-5-3-7-11-9;2*1-2;;;/h1-5,7-9H;1-6,8-9H;1-4,6-7H;2*1-2H3;;;/q3*-1;;;;;
InChIKeyKJECGHUYEKRIOB-UHFFFAOYSA-N
MW1129.42 g/mol
LogP10.39
Rot. Bonds2

About 10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine

10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine (PubChem CID 158596255) has the molecular formula C37H34Ir3N3S-3 and a molecular weight of 1129.42 g/mol. Its IUPAC name is 10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine.

Molecular Properties

Compound Name10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine
PubChem CID158596255
Molecular FormulaC37H34Ir3N3S-3
Molecular Weight1129.42 g/mol
Exact Mass1131.14
IUPAC Name10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine
SMILESCC.CC.[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C13H8N.C11H8N.C9H6NS.2C2H6.3Ir/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-6-10-8(4-1)9-5-3-7-11-9;2*1-2;;;/h1-5,7-9H;1-6,8-9H;1-4,6-7H;2*1-2H3;;;/q3*-1;;;;;
InChIKeyKJECGHUYEKRIOB-UHFFFAOYSA-N
XLogP10.39
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.42
LogP ≤ 510.39
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

bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936
10H-benzo[h]quinolin-10-ide;carbanide;2,3-dihydro-1H-indazole;ethane;tetrakis(iridium);methane;2-(phenylmethyl)pyridine;2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine
CID 161075607
10H-benzo[h]quinolin-10-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid);hexakis(rhodium);2-(3H-thiophen-3-id-2-yl)pyridine
CID 159564125
bis(10H-benzo[h]quinolin-10-ide);deca-1,3,5,7,9-pentayne;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-3H-1-benzothiophen-3-ide;2-phenylpyridine;2-phenyl-3H-thiophen-3-ide
CID 160854380
carbanide;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
CID 23526386
bis(10H-benzo[h]quinolin-10-ide);bis(pentane-2,4-diol);bis(2-phenylpyridine);platinum;bis(pyridine-2-carboxylic acid)
CID 159338664
phenylbenzene;bis(2-phenylpyridine);tetrakis(platinum(2+));2-pyridin-2-ylpyridine;bis(2-(3H-thiophen-3-id-2-yl)pyridine);bis(trimethyl-(2-pyridin-2-yl-3H-thiophen-3-id-5-yl)silane)
CID 161121775
beryllium bis(10H-benzo[h]quinolin-10-ide)
CID 156697230
iridium;tris(2-phenylpyridine)
CID 23386734
10H-benzo[h]quinolin-10-ide;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 140719052
4-(2,2-dimethylpropyl)-10H-benzo[h]quinolin-10-ide;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine
CID 157454984
10H-benzo[h]quinolin-10-ide;2-pyridin-2-ylphenol;quinolin-8-ol;rhenium
CID 135973441

Frequently Asked Questions

What is the IUPAC name of 10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine?
The IUPAC name of 10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine (CID 158596255) is 10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine.
What is the SMILES notation for 10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine?
The canonical SMILES for 10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine is CC.CC.[Ir].[Ir].[Ir].[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccccn1.[c-]1ccsc1-c1ccccn1.
What is the InChIKey of 10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine?
The InChIKey is KJECGHUYEKRIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N.C11H8N.C9H6NS.2C2H6.3Ir/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-6-10-8(4-1)9-5-3-7-11-9;2*1-2;;;/h1-5,7-9H;1-6,8-9H;1-4,6-7H;2*1-2H3;;;/q3*-1;;;;;.
What are the key properties of 10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine?
10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine has a molecular weight of 1129.42 g/mol, XLogP of 10.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-benzo[h]quinolin-10-ide;ethane;tris(iridium);2-phenylpyridine;2-(3H-thiophen-3-id-2-yl)pyridine is sourced from PubChem (CID 158596255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).