(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid

C109H73F6Ir4N5O10-4 — CID 160780335

IUPAC(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid
SMILESCc1ccc(C(=O)c2cc(-c3ccccn3)[c-]cc2F)cc1.O=C(C=C(O)c1ccccc1)c1ccccc1.O=C(C=C(O)c1ccccc1)c1ccccc1.O=C(O)c1ccccn1.O=C(c1cc[c-]c(-c2ccccn2)c1)c1c(F)c(F)c(F)c(F)c1F.O=C(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.O=C(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C19H13FNO.C18H7F5NO.2C18H12NO.2C15H12O2.C6H5NO2.4Ir/c1-13-5-7-14(8-6-13)19(22)16-12-15(9-10-17(16)20)18-4-2-3-11-21-18;19-13-12(14(20)16(22)17(23)15(13)21)18(25)10-5-3-4-9(8-10)11-6-1-2-7-24-11;2*20-18(14-7-2-1-3-8-14)16-10-6-9-15(13-16)17-11-4-5-12-19-17;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;8-6(9)5-3-1-2-4-7-5;;;;/h2-8,10-12H,1H3;1-3,5-8H;2*1-8,10-13H;2*1-11,16H;1-4H,(H,8,9);;;;/q4*-1;;;;;;;
InChIKeyWGQTWGCFGLPPKE-UHFFFAOYSA-N
MW2495.66 g/mol
LogP23.97
Rot. Bonds19

About (2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid

(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid (PubChem CID 160780335) has the molecular formula C109H73F6Ir4N5O10-4 and a molecular weight of 2495.66 g/mol. Its IUPAC name is (2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid
PubChem CID160780335
Molecular FormulaC109H73F6Ir4N5O10-4
Molecular Weight2495.66 g/mol
Exact Mass2497.38
IUPAC Name(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid
SMILESCc1ccc(C(=O)c2cc(-c3ccccn3)[c-]cc2F)cc1.O=C(C=C(O)c1ccccc1)c1ccccc1.O=C(C=C(O)c1ccccc1)c1ccccc1.O=C(O)c1ccccn1.O=C(c1cc[c-]c(-c2ccccn2)c1)c1c(F)c(F)c(F)c(F)c1F.O=C(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.O=C(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C19H13FNO.C18H7F5NO.2C18H12NO.2C15H12O2.C6H5NO2.4Ir/c1-13-5-7-14(8-6-13)19(22)16-12-15(9-10-17(16)20)18-4-2-3-11-21-18;19-13-12(14(20)16(22)17(23)15(13)21)18(25)10-5-3-4-9(8-10)11-6-1-2-7-24-11;2*20-18(14-7-2-1-3-8-14)16-10-6-9-15(13-16)17-11-4-5-12-19-17;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;8-6(9)5-3-1-2-4-7-5;;;;/h2-8,10-12H,1H3;1-3,5-8H;2*1-8,10-13H;2*1-11,16H;1-4H,(H,8,9);;;;/q4*-1;;;;;;;
InChIKeyWGQTWGCFGLPPKE-UHFFFAOYSA-N
XLogP23.97
TPSA244.63 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002495.66
LogP ≤ 523.97
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid?
The IUPAC name of (2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid (CID 160780335) is (2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid.
What is the SMILES notation for (2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid?
The canonical SMILES for (2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid is Cc1ccc(C(=O)c2cc(-c3ccccn3)[c-]cc2F)cc1.O=C(C=C(O)c1ccccc1)c1ccccc1.O=C(C=C(O)c1ccccc1)c1ccccc1.O=C(O)c1ccccn1.O=C(c1cc[c-]c(-c2ccccn2)c1)c1c(F)c(F)c(F)c(F)c1F.O=C(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.O=C(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of (2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid?
The InChIKey is WGQTWGCFGLPPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FNO.C18H7F5NO.2C18H12NO.2C15H12O2.C6H5NO2.4Ir/c1-13-5-7-14(8-6-13)19(22)16-12-15(9-10-17(16)20)18-4-2-3-11-21-18;19-13-12(14(20)16(22)17(23)15(13)21)18(25)10-5-3-4-9(8-10)11-6-1-2-7-24-11;2*20-18(14-7-2-1-3-8-14)16-10-6-9-15(13-16)17-11-4-5-12-19-17;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;8-6(9)5-3-1-2-4-7-5;;;;/h2-8,10-12H,1H3;1-3,5-8H;2*1-8,10-13H;2*1-11,16H;1-4H,(H,8,9);;;;/q4*-1;;;;;;;.
What are the key properties of (2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid?
(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid has a molecular weight of 2495.66 g/mol, XLogP of 23.97, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-(4-methylphenyl)methanone;bis(3-hydroxy-1,3-diphenylprop-2-en-1-one);tetrakis(iridium);(2,3,4,5,6-pentafluorophenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;bis(phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone);pyridine-2-carboxylic acid is sourced from PubChem (CID 160780335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).