2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline

C105H82Ir5N6O7S-6 — CID 157245666

IUPAC2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1ccccn1)oc1ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2c1sc1ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C17H10NO.C17H10NS.3C15H10N.C11H8N.3C5H8O2.5Ir/c1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;/h1-7,9-11H;1-6,8-11H;2*1-7,9-11H;1-6,8-11H;1-6,8-9H;3*3,6H,1-2H3;;;;;/q6*-1;;;;;;;;
InChIKeyWTXIRBDLOXLTOS-UHFFFAOYSA-N
MW2533.00 g/mol
LogP26.12
Rot. Bonds9

About 2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline

2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline (PubChem CID 157245666) has the molecular formula C105H82Ir5N6O7S-6 and a molecular weight of 2533.00 g/mol. Its IUPAC name is 2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline.

Molecular Properties

Compound Name2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline
PubChem CID157245666
Molecular FormulaC105H82Ir5N6O7S-6
Molecular Weight2533.00 g/mol
Exact Mass2535.41
IUPAC Name2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1ccccn1)oc1ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2c1sc1ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C17H10NO.C17H10NS.3C15H10N.C11H8N.3C5H8O2.5Ir/c1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;/h1-7,9-11H;1-6,8-11H;2*1-7,9-11H;1-6,8-11H;1-6,8-9H;3*3,6H,1-2H3;;;;;/q6*-1;;;;;;;;
InChIKeyWTXIRBDLOXLTOS-UHFFFAOYSA-N
XLogP26.12
TPSA202.38 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002533.00
LogP ≤ 526.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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'}

Analyze 2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline with MolForge

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Related Compounds

CID 157225149
CID 157225149
5-(1-benzofuran-2-yl)-9H-pyrido[3,2-b]indol-9-ide;5-(1-benzothiophen-2-yl)-9H-pyrido[3,2-b]indol-9-ide;5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-6,8-bis(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-(3-phenyl-1-benzothiophen-2-yl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide
CID 157555136
[7-[Bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]dibenzofuran-3-yl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;[7-[bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]-9-phenylcarbazol-2-yl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;[6-[5-[bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]-2-pyridinyl]-3-pyridinyl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;methylidene-[7-[methylidene-bis(4-methylphenyl)-lambda5-phosphanyl]dibenzothiophen-3-yl]-bis[4-(trifluoromethyl)phenyl]-lambda5-phosphane;methylidene-[7-[methylidene-bis(4-methylphenyl)-lambda5-phosphanyl]-9-phenylcarbazol-2-yl]-bis[4-(trifluoromethyl)phenyl]-lambda5-phosphane
CID 157655597
CID 159961606
CID 159961606
CID 160035174
CID 160035174
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one
CID 161020065
3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[3,2-c]pyridine;15-(7-methyl-3H-dibenzofuran-3-id-4-yl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 163689927
tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[3,2-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-4,7-bis(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-7-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 163905677
8-[3-[6-[6-[6-[3-(4,8,12-Triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58059133
9-Phenyl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 58059180
8-[[6-([1]Benzothiolo[3,2-c]pyridin-8-yloxymethyl)-2,8-bis[4-[(4-carbazol-9-yl-2-pyridinyl)methyl]-2,6-dimethylphenyl]dibenzofuran-4-yl]methoxy]-[1]benzothiolo[3,2-c]pyridine
CID 58501578
6-(4-Dibenzofuran-1-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
CID 89850164

Frequently Asked Questions

What is the IUPAC name of 2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline?
The IUPAC name of 2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline (CID 157245666) is 2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline.
What is the SMILES notation for 2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline?
The canonical SMILES for 2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2c(cc1-c1ccccn1)oc1ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2c1sc1ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline?
The InChIKey is WTXIRBDLOXLTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NO.C17H10NS.3C15H10N.C11H8N.3C5H8O2.5Ir/c1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15;1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;/h1-7,9-11H;1-6,8-11H;2*1-7,9-11H;1-6,8-11H;1-6,8-9H;3*3,6H,1-2H3;;;;;/q6*-1;;;;;;;;.
What are the key properties of 2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline?
2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline has a molecular weight of 2533.00 g/mol, XLogP of 26.12, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-dibenzofuran-2-id-3-yl)pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenyl-[1]benzothiolo[2,3-c]pyridine;bis(1-phenylisoquinoline);2-phenylpyridine;2-phenylquinoline is sourced from PubChem (CID 157245666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).