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

C88H76BBrIr2N6O2 — CID 158113871

IUPACbromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESBrc1ccccc1.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir+3].[Ir+3].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C17H19BNO2.C17H12N.4C12H10N.C6H5Br.2Ir/c1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;4*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;7-6-4-2-1-3-5-6;;/h5-7,9-12H,1-4H3;1-9,11-13H;4*2-7,9H,1H3;1-5H;;/q6*-1;;2*+3
InChIKeyZFOAAYUVSHYESH-UHFFFAOYSA-N
MW1724.77 g/mol
LogP20.94
Rot. Bonds8

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

bromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (PubChem CID 158113871) has the molecular formula C88H76BBrIr2N6O2 and a molecular weight of 1724.77 g/mol. Its IUPAC name is bromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Namebromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
PubChem CID158113871
Molecular FormulaC88H76BBrIr2N6O2
Molecular Weight1724.77 g/mol
Exact Mass1724.46
IUPAC Namebromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESBrc1ccccc1.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir+3].[Ir+3].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C17H19BNO2.C17H12N.4C12H10N.C6H5Br.2Ir/c1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;4*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;7-6-4-2-1-3-5-6;;/h5-7,9-12H,1-4H3;1-9,11-13H;4*2-7,9H,1H3;1-5H;;/q6*-1;;2*+3
InChIKeyZFOAAYUVSHYESH-UHFFFAOYSA-N
XLogP20.94
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001724.77
LogP ≤ 520.94
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'}

Analyze bromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine with MolForge

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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(3+);bis(4-(2-methylpropyl)-2-phenylpyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
CID 57668715
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-methyl-6-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
CID 59800901
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
2-[4-[2-[3,5-Bis[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+)
CID 141674055
Iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 141674098
5-[2-[3,5-Bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-[3-[5-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4,6-diid-1-yl]pyridine;bis(iridium(3+))
CID 141692954

Frequently Asked Questions

What is the IUPAC name of bromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The IUPAC name of bromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (CID 158113871) is bromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;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 bromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for bromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is Brc1ccccc1.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir+3].[Ir+3].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.
What is the InChIKey of bromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The InChIKey is ZFOAAYUVSHYESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BNO2.C17H12N.4C12H10N.C6H5Br.2Ir/c1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;4*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;7-6-4-2-1-3-5-6;;/h5-7,9-12H,1-4H3;1-9,11-13H;4*2-7,9H,1H3;1-5H;;/q6*-1;;2*+3.
What are the key properties of bromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
bromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine has a molecular weight of 1724.77 g/mol, XLogP of 20.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;bis(iridium(3+));tetrakis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 158113871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).