4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine

C62H53FIr3N3O4-3 — CID 158770789

IUPAC4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccccc1-c1c[c-]c(-c2ccccn2)cc1.Fc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/C18H14N.C17H11FN.C17H12N.2C5H8O2.3Ir/c1-14-6-2-3-7-17(14)15-9-11-16(12-10-15)18-8-4-5-13-19-18;18-16-9-10-19-17(12-16)15-8-4-7-14(11-15)13-5-2-1-3-6-13;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;2*1-4(6)3-5(2)7;;;/h2-11,13H,1H3;1-7,9-12H;1-11,13H;2*3,6H,1-2H3;;;/q3*-1;;;;;
InChIKeyBWCSIQVCCJGNGU-UHFFFAOYSA-N
MW1499.77 g/mol
LogP15.16
Rot. Bonds8

About 4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine

4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 158770789) has the molecular formula C62H53FIr3N3O4-3 and a molecular weight of 1499.77 g/mol. Its IUPAC name is 4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine
PubChem CID158770789
Molecular FormulaC62H53FIr3N3O4-3
Molecular Weight1499.77 g/mol
Exact Mass1501.29
IUPAC Name4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccccc1-c1c[c-]c(-c2ccccn2)cc1.Fc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/C18H14N.C17H11FN.C17H12N.2C5H8O2.3Ir/c1-14-6-2-3-7-17(14)15-9-11-16(12-10-15)18-8-4-5-13-19-18;18-16-9-10-19-17(12-16)15-8-4-7-14(11-15)13-5-2-1-3-6-13;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;2*1-4(6)3-5(2)7;;;/h2-11,13H,1H3;1-7,9-12H;1-11,13H;2*3,6H,1-2H3;;;/q3*-1;;;;;
InChIKeyBWCSIQVCCJGNGU-UHFFFAOYSA-N
XLogP15.16
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001499.77
LogP ≤ 515.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 160519862
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
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
(Z)-1-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588816
4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane
CID 152840159
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 162697648
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine
CID 58162321
5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-(3-methylphenyl)-2-phenylpyridine;4-(4-methylphenyl)-2-phenylpyridine
CID 161259321
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
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 4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine (CID 158770789) is 4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccccc1-c1c[c-]c(-c2ccccn2)cc1.Fc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.[Ir].[Ir].[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccccn1.
What is the InChIKey of 4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine?
The InChIKey is BWCSIQVCCJGNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N.C17H11FN.C17H12N.2C5H8O2.3Ir/c1-14-6-2-3-7-17(14)15-9-11-16(12-10-15)18-8-4-5-13-19-18;18-16-9-10-19-17(12-16)15-8-4-7-14(11-15)13-5-2-1-3-6-13;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;2*1-4(6)3-5(2)7;;;/h2-11,13H,1H3;1-7,9-12H;1-11,13H;2*3,6H,1-2H3;;;/q3*-1;;;;;.
What are the key properties of 4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine?
4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 1499.77 g/mol, XLogP of 15.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 158770789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).