bis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C97H80Ir3N8O5S-2 — CID 162264965

IUPACbis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncn1.Cc1ccnc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1cc[n+]2c(c1)-c1c(ccc3c1oc1ccccc13)C2.c1cc[n+]2c(c1)-c1c(ccc3c1sc1ccccc13)C2
InChIInChI=1S/C18H12NO.C18H12NS.C18H14N.2C11H9N2.C11H8N.2C5H8O2.3Ir/c2*1-2-7-16-13(5-1)14-9-8-12-11-19-10-4-3-6-15(19)17(12)18(14)20-16;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-9-7-11(13-8-12-9)10-5-3-2-4-6-10;1-9-7-8-12-11(13-9)10-5-3-2-4-6-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;/h2*1-10H,11H2;2-10,12-13H,1H3;2*2-5,7-8H,1H3;1-6,8-9H;2*3,6H,1-2H3;;;/q2*+1;4*-1;;;;;
InChIKeyWGEZFZWNDKEZGH-UHFFFAOYSA-N
MW2046.48 g/mol
LogP21.92
Rot. Bonds7

About bis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

bis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 162264965) has the molecular formula C97H80Ir3N8O5S-2 and a molecular weight of 2046.48 g/mol. Its IUPAC name is bis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Namebis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
PubChem CID162264965
Molecular FormulaC97H80Ir3N8O5S-2
Molecular Weight2046.48 g/mol
Exact Mass2047.49
IUPAC Namebis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncn1.Cc1ccnc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1cc[n+]2c(c1)-c1c(ccc3c1oc1ccccc13)C2.c1cc[n+]2c(c1)-c1c(ccc3c1sc1ccccc13)C2
InChIInChI=1S/C18H12NO.C18H12NS.C18H14N.2C11H9N2.C11H8N.2C5H8O2.3Ir/c2*1-2-7-16-13(5-1)14-9-8-12-11-19-10-4-3-6-15(19)17(12)18(14)20-16;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-9-7-11(13-8-12-9)10-5-3-2-4-6-10;1-9-7-8-12-11(13-9)10-5-3-2-4-6-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;/h2*1-10H,11H2;2-10,12-13H,1H3;2*2-5,7-8H,1H3;1-6,8-9H;2*3,6H,1-2H3;;;/q2*+1;4*-1;;;;;
InChIKeyWGEZFZWNDKEZGH-UHFFFAOYSA-N
XLogP21.92
TPSA172.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002046.48
LogP ≤ 521.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 bis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene with MolForge

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Related Compounds

1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazole;bis(2-phenylpyridine);9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 158889658
1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;bis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(2-phenylpyridine);9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 161374676
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(6-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;bis(5-methyl-2-phenylpyridine);2-phenylpyridine
CID 161178166
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
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
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159047004
3-dibenzofuran-4-yl-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;iridium;4-methyl-5-naphthalen-2-yl-2-phenylpyridine;2-methyl-3-naphthalen-2-yl-6H-pyrido[2,1-a]isoindol-5-ium;2-phenylpyridine
CID 161297680
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
tetrakis(iridium);iridium(3+);methane;4-methyl-5-phenyl-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;4-methyl-2-phenylpyrimidine;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(2-phenylpyridine);9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
CID 159180309
2-(3H-dibenzothiophen-3-id-4-yl)pyridine;1,2,3,7,8,9,10-heptadeuterio-6H-pyrido[2,1-a]isoindol-5-ium;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);2-methyl-6H-pyrimido[2,1-a]isoindol-5-ium;2-phenyl-1-phenyl-2H-benzimidazol-3-ide;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-phenylpyridine;9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium;2-pyridin-2-ylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 163691799
2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 159229699

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The IUPAC name of bis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 162264965) is bis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.
What is the SMILES notation for bis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The canonical SMILES for bis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncn1.Cc1ccnc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1cc[n+]2c(c1)-c1c(ccc3c1oc1ccccc13)C2.c1cc[n+]2c(c1)-c1c(ccc3c1sc1ccccc13)C2.
What is the InChIKey of bis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The InChIKey is WGEZFZWNDKEZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12NO.C18H12NS.C18H14N.2C11H9N2.C11H8N.2C5H8O2.3Ir/c2*1-2-7-16-13(5-1)14-9-8-12-11-19-10-4-3-6-15(19)17(12)18(14)20-16;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-9-7-11(13-8-12-9)10-5-3-2-4-6-10;1-9-7-8-12-11(13-9)10-5-3-2-4-6-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;/h2*1-10H,11H2;2-10,12-13H,1H3;2*2-5,7-8H,1H3;1-6,8-9H;2*3,6H,1-2H3;;;/q2*+1;4*-1;;;;;.
What are the key properties of bis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
bis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 2046.48 g/mol, XLogP of 21.92, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxypent-3-en-2-one);tris(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;4-methyl-6-phenylpyrimidine;20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;2-phenylpyridine;20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 162264965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).