3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate

C118H97B2Br3F3Ir2N9O9S-4 — CID 160856214

IUPAC3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate
SMILESCC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.N#Cc1cc(-c2ccccc2)cc(-c2cc[c-]c(-c3ccccn3)c2)c1.N#Cc1cc(-c2ccccc2)cc(-c2cccc(-c3ccccn3)c2)c1.N#Cc1cc(Br)cc(-c2ccccc2)c1.N#Cc1cc(Br)cc(Br)c1.O=S(=O)([O-])C(F)(F)F.OB(O)c1ccccc1.[Ir].[Ir]
InChIInChI=1S/C24H16N2.C24H15N2.C17H20BNO2.C13H8BrN.2C12H10N.C7H3Br2N.C6H7BO2.CHF3O3S.2CH4O.2Ir/c2*25-17-18-13-22(19-7-2-1-3-8-19)16-23(14-18)20-9-6-10-21(15-20)24-11-4-5-12-26-24;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;14-13-7-10(9-15)6-12(8-13)11-4-2-1-3-5-11;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;8-6-1-5(4-10)2-7(9)3-6;8-7(9)6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;2*1-2;;/h1-16H;1-9,11-16H;5-12H,1-4H3;1-8H;2*2-7,9H,1H3;1-3H;1-5,8-9H;(H,5,6,7);2*2H,1H3;;/q;-1;;;2*-1;;;;;;;/p-1
InChIKeyAGQFIYLAWMFPMX-UHFFFAOYSA-M
MW2519.96 g/mol
LogP26.17
Rot. Bonds12

About 3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate

3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate (PubChem CID 160856214) has the molecular formula C118H97B2Br3F3Ir2N9O9S-4 and a molecular weight of 2519.96 g/mol. Its IUPAC name is 3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate
PubChem CID160856214
Molecular FormulaC118H97B2Br3F3Ir2N9O9S-4
Molecular Weight2519.96 g/mol
Exact Mass2517.41
IUPAC Name3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate
SMILESCC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.N#Cc1cc(-c2ccccc2)cc(-c2cc[c-]c(-c3ccccn3)c2)c1.N#Cc1cc(-c2ccccc2)cc(-c2cccc(-c3ccccn3)c2)c1.N#Cc1cc(Br)cc(-c2ccccc2)c1.N#Cc1cc(Br)cc(Br)c1.O=S(=O)([O-])C(F)(F)F.OB(O)c1ccccc1.[Ir].[Ir]
InChIInChI=1S/C24H16N2.C24H15N2.C17H20BNO2.C13H8BrN.2C12H10N.C7H3Br2N.C6H7BO2.CHF3O3S.2CH4O.2Ir/c2*25-17-18-13-22(19-7-2-1-3-8-19)16-23(14-18)20-9-6-10-21(15-20)24-11-4-5-12-26-24;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;14-13-7-10(9-15)6-12(8-13)11-4-2-1-3-5-11;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;8-6-1-5(4-10)2-7(9)3-6;8-7(9)6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;2*1-2;;/h1-16H;1-9,11-16H;5-12H,1-4H3;1-8H;2*2-7,9H,1H3;1-3H;1-5,8-9H;(H,5,6,7);2*2H,1H3;;/q;-1;;;2*-1;;;;;;;/p-1
InChIKeyAGQFIYLAWMFPMX-UHFFFAOYSA-M
XLogP26.17
TPSA316.19 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002519.96
LogP ≤ 526.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate with MolForge

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Related Compounds

3-Bromo-5-phenylbenzonitrile;2-(3-bromophenyl)pyridine;[3-(3-cyano-5-phenylphenyl)phenyl]boronic acid;3-[3-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]-5-phenylbenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);oxolane;3-phenyl-5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzonitrile;3-phenyl-5-[3-(3-pyridin-2-ylphenyl)phenyl]benzonitrile;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene;trifluoromethanesulfonate
CID 160325698
3-Bromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);3-(2-phenyl-4-pyridinyl)benzonitrile;3-(2-phenyl-4-pyridinyl)benzonitrile;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate
CID 161584703
2-bromopyridine;bis(iridium);bis(propan-2-ol);5-pyridin-2-yl-2-(trifluoromethyl)pyridine;bis(5-pyridin-2-yl-2-(trifluoromethyl)-4H-pyridin-4-ide);trifluoromethanesulfonate;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 161846854
3-(4-Bromophenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene;2-bromopyridine;(3-cyanophenyl)boronic acid;[4-(3-cyanophenyl)phenyl]boronic acid;3-[4-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)phenyl]benzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);oxolane;3-(4-pyridin-2-ylbenzene-5-id-1-yl)benzonitrile;3-(4-pyridin-2-ylphenyl)benzonitrile;trifluoromethanesulfonate
CID 161892438
2-bromopyridine;bis(iridium);2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)pyridine;bis(2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate
CID 161910224
(2-Boronophenyl)boronic acid;2-(3-bromophenyl)pyridine;2-(3-bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-bromopyridine;platinum(2+);2-[3-[2-(3-pyridin-2-ylbenzene-2-id-1-yl)phenyl]benzene-2-id-1-yl]pyridine;2-[3-[2-(3-pyridin-2-ylphenyl)phenyl]phenyl]pyridine
CID 159389588
2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)pyridine;2-(5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(1,4,5,6,6a,7,8,9-octahydrophenalen-1-id-2-yl)pyridine;8-bromo-2,3,3a,4,5,6-hexahydro-1H-phenalene;2-bromopyridine;bis(iridium);methanol;bis(2-phenylpyridine)
CID 160927451

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate?
The IUPAC name of 3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate (CID 160856214) is 3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate.
What is the SMILES notation for 3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate?
The canonical SMILES for 3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate is CC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.N#Cc1cc(-c2ccccc2)cc(-c2cc[c-]c(-c3ccccn3)c2)c1.N#Cc1cc(-c2ccccc2)cc(-c2cccc(-c3ccccn3)c2)c1.N#Cc1cc(Br)cc(-c2ccccc2)c1.N#Cc1cc(Br)cc(Br)c1.O=S(=O)([O-])C(F)(F)F.OB(O)c1ccccc1.[Ir].[Ir].
What is the InChIKey of 3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate?
The InChIKey is AGQFIYLAWMFPMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H16N2.C24H15N2.C17H20BNO2.C13H8BrN.2C12H10N.C7H3Br2N.C6H7BO2.CHF3O3S.2CH4O.2Ir/c2*25-17-18-13-22(19-7-2-1-3-8-19)16-23(14-18)20-9-6-10-21(15-20)24-11-4-5-12-26-24;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;14-13-7-10(9-15)6-12(8-13)11-4-2-1-3-5-11;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;8-6-1-5(4-10)2-7(9)3-6;8-7(9)6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;2*1-2;;/h1-16H;1-9,11-16H;5-12H,1-4H3;1-8H;2*2-7,9H,1H3;1-3H;1-5,8-9H;(H,5,6,7);2*2H,1H3;;/q;-1;;;2*-1;;;;;;;/p-1.
What are the key properties of 3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate?
3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate has a molecular weight of 2519.96 g/mol, XLogP of 26.17, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-phenylbenzonitrile;3,5-dibromobenzonitrile;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);phenylboronic acid;3-phenyl-5-(3-pyridin-2-ylbenzene-4-id-1-yl)benzonitrile;3-phenyl-5-(3-pyridin-2-ylphenyl)benzonitrile;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate is sourced from PubChem (CID 160856214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).