2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid

C91H79BBrF3IrN7O7S- — CID 163703975

IUPAC2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid
SMILESBrc1ccccn1.C.C.CC1(C)OB(c2ccc3c(c2)c2cccc4c5ccccc5n3c42)OC1(C)C.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)nc1.c1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)nc1
InChIInChI=1S/C24H22BNO2.2C23H14N2.C11H8N.C5H4BrN.CHF3O3S.2CH4O.2CH4.Ir/c1-23(2)24(3,4)28-25(27-23)15-12-13-21-19(14-15)18-10-7-9-17-16-8-5-6-11-20(16)26(21)22(17)18;2*1-2-10-21-16(6-1)17-7-5-8-18-19-14-15(20-9-3-4-13-24-20)11-12-22(19)25(21)23(17)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;6-5-3-1-2-4-7-5;2-1(3,4)8(5,6)7;2*1-2;;;/h5-14H,1-4H3;2*1-14H;1-6,8-9H;1-4H;(H,5,6,7);2*2H,1H3;2*1H4;/q;;;-1;;;;;;;
InChIKeyRNRUVWXYLWMXJL-UHFFFAOYSA-N
MW1754.67 g/mol
LogP22.21
Rot. Bonds4

About 2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid

2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid (PubChem CID 163703975) has the molecular formula C91H79BBrF3IrN7O7S- and a molecular weight of 1754.67 g/mol. Its IUPAC name is 2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid
PubChem CID163703975
Molecular FormulaC91H79BBrF3IrN7O7S-
Molecular Weight1754.67 g/mol
Exact Mass1753.46
IUPAC Name2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid
SMILESBrc1ccccn1.C.C.CC1(C)OB(c2ccc3c(c2)c2cccc4c5ccccc5n3c42)OC1(C)C.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)nc1.c1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)nc1
InChIInChI=1S/C24H22BNO2.2C23H14N2.C11H8N.C5H4BrN.CHF3O3S.2CH4O.2CH4.Ir/c1-23(2)24(3,4)28-25(27-23)15-12-13-21-19(14-15)18-10-7-9-17-16-8-5-6-11-20(16)26(21)22(17)18;2*1-2-10-21-16(6-1)17-7-5-8-18-19-14-15(20-9-3-4-13-24-20)11-12-22(19)25(21)23(17)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;6-5-3-1-2-4-7-5;2-1(3,4)8(5,6)7;2*1-2;;;/h5-14H,1-4H3;2*1-14H;1-6,8-9H;1-4H;(H,5,6,7);2*2H,1H3;2*1H4;/q;;;-1;;;;;;;
InChIKeyRNRUVWXYLWMXJL-UHFFFAOYSA-N
XLogP22.21
TPSA178.08 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.67
LogP ≤ 522.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid with MolForge

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Related Compounds

ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane
CID 158460099
ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane
CID 160871696
carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid
CID 161157355
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-Bromo-4-(2-deuteriopropan-2-yl)pyridine;bis(5-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);iridium;methane;methanol;2-phenylpyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid
CID 163795505
10-[4-[5-[4-(1-Azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;3,5-dibromopyridine;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 157059290
9-[4-(5-Bromo-2-pyridinyl)phenyl]carbazole;9-[4-[5-[6-(4-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazole;bis(9-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole)
CID 159205761
Azanide;9-[4-(5-bromo-3-pyridinyl)phenyl]carbazole;10-[4-[5-(4-carbazol-9-ylphenyl)-3-pyridinyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 159477873
4-Bromo-1,5-naphthyridine;10-bromo-5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;deuterium monohydride;10-(1,5-naphthyridin-4-yl)-5-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160918400

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid?
The IUPAC name of 2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid (CID 163703975) is 2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid?
The canonical SMILES for 2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid is Brc1ccccn1.C.C.CC1(C)OB(c2ccc3c(c2)c2cccc4c5ccccc5n3c42)OC1(C)C.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)nc1.c1ccc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)nc1.
What is the InChIKey of 2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid?
The InChIKey is RNRUVWXYLWMXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BNO2.2C23H14N2.C11H8N.C5H4BrN.CHF3O3S.2CH4O.2CH4.Ir/c1-23(2)24(3,4)28-25(27-23)15-12-13-21-19(14-15)18-10-7-9-17-16-8-5-6-11-20(16)26(21)22(17)18;2*1-2-10-21-16(6-1)17-7-5-8-18-19-14-15(20-9-3-4-13-24-20)11-12-22(19)25(21)23(17)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;6-5-3-1-2-4-7-5;2-1(3,4)8(5,6)7;2*1-2;;;/h5-14H,1-4H3;2*1-14H;1-6,8-9H;1-4H;(H,5,6,7);2*2H,1H3;2*1H4;/q;;;-1;;;;;;;.
What are the key properties of 2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid?
2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid has a molecular weight of 1754.67 g/mol, XLogP of 22.21, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;iridium;methane;methanol;2-phenylpyridine;bis(5-pyridin-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene);5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;trifluoromethanesulfonic acid is sourced from PubChem (CID 163703975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).