2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine

C148H112Ir3N4O6S-4 — CID 161090691

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc2ccccc2[c-]c1-c1[c-]ccc(-c2ccccc2)c1.[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc2cc(-c3ccc(-c4cc5c6ccccc6c(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C50H32.C36H24N2.C23H16.C13H8NS.C11H8N.3C5H8O2.3Ir/c1-3-11-39-29-41(27-21-33(39)9-1)35-17-23-37(24-18-35)47-31-49-46-16-8-6-14-44(46)48(32-50(49)45-15-7-5-13-43(45)47)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42;1-5-13-33-29(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;1-17-14-19-10-5-6-11-21(19)16-23(17)22-13-7-12-20(15-22)18-8-3-2-4-9-18;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;/h1-32H;1-24H;2-12,14-15H,1H3;1-8H;1-6,8-9H;3*3,6H,1-2H3;;;/q;;-2;2*-1;;;;;;
InChIKeyWFSZJPQXTSUYHF-UHFFFAOYSA-N
MW2651.26 g/mol
LogP39.17
Rot. Bonds14

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine (PubChem CID 161090691) has the molecular formula C148H112Ir3N4O6S-4 and a molecular weight of 2651.26 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine
PubChem CID161090691
Molecular FormulaC148H112Ir3N4O6S-4
Molecular Weight2651.26 g/mol
Exact Mass2651.72
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc2ccccc2[c-]c1-c1[c-]ccc(-c2ccccc2)c1.[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc2cc(-c3ccc(-c4cc5c6ccccc6c(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C50H32.C36H24N2.C23H16.C13H8NS.C11H8N.3C5H8O2.3Ir/c1-3-11-39-29-41(27-21-33(39)9-1)35-17-23-37(24-18-35)47-31-49-46-16-8-6-14-44(46)48(32-50(49)45-15-7-5-13-43(45)47)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42;1-5-13-33-29(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;1-17-14-19-10-5-6-11-21(19)16-23(17)22-13-7-12-20(15-22)18-8-3-2-4-9-18;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;/h1-32H;1-24H;2-12,14-15H,1H3;1-8H;1-6,8-9H;3*3,6H,1-2H3;;;/q;;-2;2*-1;;;;;;
InChIKeyWFSZJPQXTSUYHF-UHFFFAOYSA-N
XLogP39.17
TPSA147.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002651.26
LogP ≤ 539.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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
6-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(9,9-diethyl-7-pyridin-2-yl-6H-fluoren-6-id-2-yl)-9-phenylcarbazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253822
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(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
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-diol;iridium
CID 58713547
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole)
CID 58793001
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[4-[7'-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole)
CID 58793124
9-(3-carbazol-9-ylphenyl)carbazole;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);4-(2-methylpropyl)-1-phenylisoquinoline;4-(2-methylpropyl)-2-phenylquinoline;4-propan-2-yl-2-(5-propan-2-yl-3H-thiophen-3-id-2-yl)pyridine
CID 157054590
2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methyl-4-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);5-methyl-2-phenylpyridine
CID 157060605
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione
CID 157089244
4-hydroxypent-3-en-2-one;tetrakis(iridium);4-(6-methyl-3H-pyridin-3-id-2-yl)benzo[f]isoquinoline;4-phenylbenzo[f]isoquinoline;4-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]isoquinoline;4-(5,6,7,8-tetrahydro-3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline
CID 157092979

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine (CID 161090691) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc2ccccc2[c-]c1-c1[c-]ccc(-c2ccccc2)c1.[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc2cc(-c3ccc(-c4cc5c6ccccc6c(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5c5ccccc45)cc3)ccc2c1.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine?
The InChIKey is WFSZJPQXTSUYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32.C36H24N2.C23H16.C13H8NS.C11H8N.3C5H8O2.3Ir/c1-3-11-39-29-41(27-21-33(39)9-1)35-17-23-37(24-18-35)47-31-49-46-16-8-6-14-44(46)48(32-50(49)45-15-7-5-13-43(45)47)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42;1-5-13-33-29(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;1-17-14-19-10-5-6-11-21(19)16-23(17)22-13-7-12-20(15-22)18-8-3-2-4-9-18;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;/h1-32H;1-24H;2-12,14-15H,1H3;1-8H;1-6,8-9H;3*3,6H,1-2H3;;;/q;;-2;2*-1;;;;;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine has a molecular weight of 2651.26 g/mol, XLogP of 39.17, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;6,12-bis(4-naphthalen-2-ylphenyl)chrysene;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)-1H-naphthalen-1-ide;2-phenylpyridine is sourced from PubChem (CID 161090691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).