5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)

C73H74Ir3N3O6-3 — CID 157349308

IUPAC5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C)cc(-c2ccnc(-c3[c-]cccc3)c2)c1.Cc1cc(C)cc(-c2cnc(-c3[c-]cccc3)cc2C)c1.Cc1ccc(-c2ccnc(-c3[c-]cccc3)c2)c(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C20H18N.2C19H16N.3C5H8O2.3Ir/c1-14-9-15(2)11-18(10-14)19-13-21-20(12-16(19)3)17-7-5-4-6-8-17;1-14-10-15(2)12-18(11-14)17-8-9-20-19(13-17)16-6-4-3-5-7-16;1-14-8-9-18(15(2)12-14)17-10-11-20-19(13-17)16-6-4-3-5-7-16;3*1-4(6)3-5(2)7;;;/h4-7,9-13H,1-3H3;2*3-6,8-13H,1-2H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyQRUIYSBMWOBKJY-UHFFFAOYSA-N
MW1666.06 g/mol
LogP17.91
Rot. Bonds9

About 5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)

5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) (PubChem CID 157349308) has the molecular formula C73H74Ir3N3O6-3 and a molecular weight of 1666.06 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium).

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
PubChem CID157349308
Molecular FormulaC73H74Ir3N3O6-3
Molecular Weight1666.06 g/mol
Exact Mass1667.45
IUPAC Name5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C)cc(-c2ccnc(-c3[c-]cccc3)c2)c1.Cc1cc(C)cc(-c2cnc(-c3[c-]cccc3)cc2C)c1.Cc1ccc(-c2ccnc(-c3[c-]cccc3)c2)c(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/C20H18N.2C19H16N.3C5H8O2.3Ir/c1-14-9-15(2)11-18(10-14)19-13-21-20(12-16(19)3)17-7-5-4-6-8-17;1-14-10-15(2)12-18(11-14)17-8-9-20-19(13-17)16-6-4-3-5-7-16;1-14-8-9-18(15(2)12-14)17-10-11-20-19(13-17)16-6-4-3-5-7-16;3*1-4(6)3-5(2)7;;;/h4-7,9-13H,1-3H3;2*3-6,8-13H,1-2H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyQRUIYSBMWOBKJY-UHFFFAOYSA-N
XLogP17.91
TPSA150.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001666.06
LogP ≤ 517.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
8,10-difluoro-6H-pyrido[2,1-a]isoindol-5-ium;8-methyl-6H-pyrido[2,1-a]isoindol-5-ium;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 123267110
iridium;4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 136146957
Iridium(3+);2-[3-(3-phenylphenyl)-4-[2-[3-[2-[2-(3-phenylphenyl)-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine
CID 153319875
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium;5-phenyl-2-phenylpyridine
CID 155620573
1-(3,5-dimethylbenzene-6-id-1-yl)-6-phenyl-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155620614
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-phenylphenyl)-8-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155620631
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155620672
1-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155620720
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155637550
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-propan-2-ylsilane;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155637609
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 155637961

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The IUPAC name of 5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) (CID 157349308) is 5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium).
What is the SMILES notation for 5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The canonical SMILES for 5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(C)cc(-c2ccnc(-c3[c-]cccc3)c2)c1.Cc1cc(C)cc(-c2cnc(-c3[c-]cccc3)cc2C)c1.Cc1ccc(-c2ccnc(-c3[c-]cccc3)c2)c(C)c1.[Ir].[Ir].[Ir].
What is the InChIKey of 5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The InChIKey is QRUIYSBMWOBKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N.2C19H16N.3C5H8O2.3Ir/c1-14-9-15(2)11-18(10-14)19-13-21-20(12-16(19)3)17-7-5-4-6-8-17;1-14-10-15(2)12-18(11-14)17-8-9-20-19(13-17)16-6-4-3-5-7-16;1-14-8-9-18(15(2)12-14)17-10-11-20-19(13-17)16-6-4-3-5-7-16;3*1-4(6)3-5(2)7;;;/h4-7,9-13H,1-3H3;2*3-6,8-13H,1-2H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) has a molecular weight of 1666.06 g/mol, XLogP of 17.91, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;4-(3,5-dimethylphenyl)-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium) is sourced from PubChem (CID 157349308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).