1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine

C86H72BBrIr2N6O2 — CID 159320600

IUPAC1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESCC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1ccc(Br)cc1.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H14N.C17H19BNO2.4C11H8N.C7H7Br.2Ir/c1-14-8-10-15(11-9-14)16-5-4-6-17(13-16)18-7-2-3-12-19-18;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-6-2-4-7(8)5-3-6;;/h2-5,7-13H,1H3;5-7,9-12H,1-4H3;4*1-6,8-9H;2-5H,1H3;;/q6*-1;;2*+3
InChIKeyKPGKGJQHAQPBRE-UHFFFAOYSA-N
MW1696.71 g/mol
LogP20.32
Rot. Bonds8

About 1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine

1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (PubChem CID 159320600) has the molecular formula C86H72BBrIr2N6O2 and a molecular weight of 1696.71 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
PubChem CID159320600
Molecular FormulaC86H72BBrIr2N6O2
Molecular Weight1696.71 g/mol
Exact Mass1696.43
IUPAC Name1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESCC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1ccc(Br)cc1.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H14N.C17H19BNO2.4C11H8N.C7H7Br.2Ir/c1-14-8-10-15(11-9-14)16-5-4-6-17(13-16)18-7-2-3-12-19-18;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-6-2-4-7(8)5-3-6;;/h2-5,7-13H,1H3;5-7,9-12H,1-4H3;4*1-6,8-9H;2-5H,1H3;;/q6*-1;;2*+3
InChIKeyKPGKGJQHAQPBRE-UHFFFAOYSA-N
XLogP20.32
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001696.71
LogP ≤ 520.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Tris(pyridine);5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;ZINC
CID 139050044
iridium;iridium(3+);tetrakis(2-phenylpyridine);2-(2H-pyridin-1-id-6-yl)-4-[4-[4-[4-(2-pyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]pyridine
CID 58274069
Iridium(3+);2-phenylpyridine;bis(2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine)
CID 59800871
Iridium(3+);bis(2-phenylpyridine);2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-6-id-1-yl]pyridine
CID 59800940
bis(4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine);platinum;4-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 59873012
4-(4-Bromophenyl)-2-pyridin-2-ylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 59898422
4-(4-Bromophenyl)-2-pyridin-2-ylpyridine;iridium;bis(2-phenylpyridine)
CID 60038949
5-[5-[2-[3,5-bis[2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-id-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyridin-4-ide;iridium(3+)
CID 140838340
bis(4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine);bis(platinum(2+));4-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 145829634
2-[4-(4-Tert-butylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-(4-tert-butylphenyl)benzene-6-id-1-yl]pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);tris(2-phenylpyridine)
CID 157077848
Tetrakis(iridium);5-(4-methylphenyl)-2-phenylpyridine;4-methyl-2-phenyl-5-pyridin-2-ylpyridine;tetrakis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);5-phenyl-2-phenylpyridine;2-phenyl-5-[4-(trideuteriomethyl)phenyl]pyridine
CID 157081048
Bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine);tetrakis(iridium);3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
CID 157093305

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (CID 159320600) is 1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for 1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1ccc(Br)cc1.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The InChIKey is KPGKGJQHAQPBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N.C17H19BNO2.4C11H8N.C7H7Br.2Ir/c1-14-8-10-15(11-9-14)16-5-4-6-17(13-16)18-7-2-3-12-19-18;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-6-2-4-7(8)5-3-6;;/h2-5,7-13H,1H3;5-7,9-12H,1-4H3;4*1-6,8-9H;2-5H,1H3;;/q6*-1;;2*+3.
What are the key properties of 1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine has a molecular weight of 1696.71 g/mol, XLogP of 20.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;bis(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 159320600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).