2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide

C65H48Ir2N4O2S-2 — CID 159659469

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide
SMILESCC(=O)C=C(C)O.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-[n+]1[c-]cccc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C36H24N2.C13H8NS.C11H8N.C5H8O2.2Ir/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4(6)3-5(2)7;;/h1-24H;1-8H;1-7,9H;3,6H,1-2H3;;/q;2*-1;;;
InChIKeyQDARADPQELNONB-UHFFFAOYSA-N
MW1333.63 g/mol
LogP15.91
Rot. Bonds6

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide (PubChem CID 159659469) has the molecular formula C65H48Ir2N4O2S-2 and a molecular weight of 1333.63 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide
PubChem CID159659469
Molecular FormulaC65H48Ir2N4O2S-2
Molecular Weight1333.63 g/mol
Exact Mass1334.28
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide
SMILESCC(=O)C=C(C)O.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-[n+]1[c-]cccc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C36H24N2.C13H8NS.C11H8N.C5H8O2.2Ir/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4(6)3-5(2)7;;/h1-24H;1-8H;1-7,9H;3,6H,1-2H3;;/q;2*-1;;;
InChIKeyQDARADPQELNONB-UHFFFAOYSA-N
XLogP15.91
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001333.63
LogP ≤ 515.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide with MolForge

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)
CID 139253781
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide)
CID 139253784
bis(9-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253821
bis(9-ethyl-2-pyridin-2-yl-3H-carbazol-3-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253845
bis(9-ethyl-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253846
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;iridium
CID 21044169
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)
CID 23405271
5,5-di(dibenzothiophen-2-yl)-9H-[1]benzosilolo[3,2-b]pyridin-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57873198
7-carbazol-9-ylspiro[9H-[1]benzosilolo[3,2-b]pyridin-9-ide-5,5'-benzo[b][1]benzosilole];(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57873275
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;3-octyl-9-[4-[4-[3-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)hexyl]carbazol-9-yl]phenyl]phenyl]carbazole
CID 58695289
bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-[3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58695304
bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58695367

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide (CID 159659469) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide is CC(=O)C=C(C)O.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-[n+]1[c-]cccc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide?
The InChIKey is QDARADPQELNONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2.C13H8NS.C11H8N.C5H8O2.2Ir/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-4(6)3-5(2)7;;/h1-24H;1-8H;1-7,9H;3,6H,1-2H3;;/q;2*-1;;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide has a molecular weight of 1333.63 g/mol, XLogP of 15.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;bis(iridium);1-phenyl-2H-pyridin-1-ium-2-ide is sourced from PubChem (CID 159659469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).