10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide

C95H72ClFIr6N12O4-6 — CID 162275082

IUPAC10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide
SMILESCC(=O)C=C(C)O.Cl[Ir+2].Fc1c[c-]c(-c2ccccn2)cc1.[C-]#N.[C-]#N.[CH-]=O.[CH-]=O.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1cccc(-c2ccccc2)c1-c1ccccn1.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.c1ccncc1
InChIInChI=1S/C17H12N.C13H8N.C11H7FN.2C11H8N.2C9H7N2.C5H5N.C5H8O2.2CN.2CHO.ClH.6Ir/c1-2-8-14(9-3-1)15-10-4-5-11-16(15)17-12-6-7-13-18-17;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-6-5-3-1;1-4(6)3-5(2)7;4*1-2;;;;;;;/h1-10,12-13H;1-5,7-9H;1-4,6-8H;2*1-6,8-9H;2*1-5,7-8H;1-5H;3,6H,1-2H3;;;2*1H;1H;;;;;;/q7*-1;;;4*-1;;;;;;2*+3/p-1
InChIKeyUHRABIZHRJHLKU-UHFFFAOYSA-M
MW2653.45 g/mol
LogP20.97
Rot. Bonds8

About 10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide

10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide (PubChem CID 162275082) has the molecular formula C95H72ClFIr6N12O4-6 and a molecular weight of 2653.45 g/mol. Its IUPAC name is 10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide.

Molecular Properties

Compound Name10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide
PubChem CID162275082
Molecular FormulaC95H72ClFIr6N12O4-6
Molecular Weight2653.45 g/mol
Exact Mass2656.33
IUPAC Name10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide
SMILESCC(=O)C=C(C)O.Cl[Ir+2].Fc1c[c-]c(-c2ccccn2)cc1.[C-]#N.[C-]#N.[CH-]=O.[CH-]=O.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1cccc(-c2ccccc2)c1-c1ccccn1.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.c1ccncc1
InChIInChI=1S/C17H12N.C13H8N.C11H7FN.2C11H8N.2C9H7N2.C5H5N.C5H8O2.2CN.2CHO.ClH.6Ir/c1-2-8-14(9-3-1)15-10-4-5-11-16(15)17-12-6-7-13-18-17;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-6-5-3-1;1-4(6)3-5(2)7;4*1-2;;;;;;;/h1-10,12-13H;1-5,7-9H;1-4,6-8H;2*1-6,8-9H;2*1-5,7-8H;1-5H;3,6H,1-2H3;;;2*1H;1H;;;;;;/q7*-1;;;4*-1;;;;;;2*+3/p-1
InChIKeyUHRABIZHRJHLKU-UHFFFAOYSA-M
XLogP20.97
TPSA232.00 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002653.45
LogP ≤ 520.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide with MolForge

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Related Compounds

10H-benzo[h]quinolin-10-ide;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);1-[3-(2-methylpropyl)phenyl]-3-phenylbenzene-4-ide;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 158524458
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);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
bis(10H-benzo[h]quinolin-10-ide);bis(pentane-2,4-diol);bis(2-phenylpyridine);platinum;bis(pyridine-2-carboxylic acid)
CID 159338664
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 158403336
2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid
CID 158456624
4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 161433319
4-hydroxypent-3-en-2-one;pentakis(iridium);tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 159227888
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
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
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437

Frequently Asked Questions

What is the IUPAC name of 10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide?
The IUPAC name of 10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide (CID 162275082) is 10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide.
What is the SMILES notation for 10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide?
The canonical SMILES for 10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide is CC(=O)C=C(C)O.Cl[Ir+2].Fc1c[c-]c(-c2ccccn2)cc1.[C-]#N.[C-]#N.[CH-]=O.[CH-]=O.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1cccc(-c2ccccc2)c1-c1ccccn1.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.c1ccncc1.
What is the InChIKey of 10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide?
The InChIKey is UHRABIZHRJHLKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12N.C13H8N.C11H7FN.2C11H8N.2C9H7N2.C5H5N.C5H8O2.2CN.2CHO.ClH.6Ir/c1-2-8-14(9-3-1)15-10-4-5-11-16(15)17-12-6-7-13-18-17;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-6-5-3-1;1-4(6)3-5(2)7;4*1-2;;;;;;;/h1-10,12-13H;1-5,7-9H;1-4,6-8H;2*1-6,8-9H;2*1-5,7-8H;1-5H;3,6H,1-2H3;;;2*1H;1H;;;;;;/q7*-1;;;4*-1;;;;;;2*+3/p-1.
What are the key properties of 10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide?
10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide has a molecular weight of 2653.45 g/mol, XLogP of 20.97, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-benzo[h]quinolin-10-ide;chloroiridium(2+);2-(4-fluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);iridium(3+);methanone;2-(2-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylpyrazole);bis(2-phenylpyridine);pyridine;dicyanide is sourced from PubChem (CID 162275082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).