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

C100H97BBrF3IrN7O7S- — CID 163795505

IUPAC2-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
SMILESC.C.CC1(C)OB(c2ccc3c(c2)c2cccc4c5ccccc5n3c42)OC1(C)C.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C(C)(C)c1ccnc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)c1.[2H]C(C)(C)c1ccnc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)c1.[2H]C(C)(C)c1ccnc(Br)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C26H20N2.C24H22BNO2.C11H8N.C8H10BrN.CHF3O3S.2CH4O.2CH4.Ir/c2*1-16(2)17-12-13-27-23(15-17)18-10-11-25-22(14-18)21-8-5-7-20-19-6-3-4-9-24(19)28(25)26(20)21;1-23(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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-6(2)7-3-4-10-8(9)5-7;2-1(3,4)8(5,6)7;2*1-2;;;/h2*3-16H,1-2H3;5-14H,1-4H3;1-6,8-9H;3-6H,1-2H3;(H,5,6,7);2*2H,1H3;2*1H4;/q;;;-1;;;;;;;/i2*16D;;;6D;;;;;;
InChIKeyLNCGMJPRUGEHCQ-OSSWJOSISA-N
MW1883.93 g/mol
LogP25.58
Rot. Bonds7

About 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

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 (PubChem CID 163795505) has the molecular formula C100H97BBrF3IrN7O7S- and a molecular weight of 1883.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID163795505
Molecular FormulaC100H97BBrF3IrN7O7S-
Molecular Weight1883.93 g/mol
Exact Mass1882.62
IUPAC Name2-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
SMILESC.C.CC1(C)OB(c2ccc3c(c2)c2cccc4c5ccccc5n3c42)OC1(C)C.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C(C)(C)c1ccnc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)c1.[2H]C(C)(C)c1ccnc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)c1.[2H]C(C)(C)c1ccnc(Br)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C26H20N2.C24H22BNO2.C11H8N.C8H10BrN.CHF3O3S.2CH4O.2CH4.Ir/c2*1-16(2)17-12-13-27-23(15-17)18-10-11-25-22(14-18)21-8-5-7-20-19-6-3-4-9-24(19)28(25)26(20)21;1-23(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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-6(2)7-3-4-10-8(9)5-7;2-1(3,4)8(5,6)7;2*1-2;;;/h2*3-16H,1-2H3;5-14H,1-4H3;1-6,8-9H;3-6H,1-2H3;(H,5,6,7);2*2H,1H3;2*1H4;/q;;;-1;;;;;;;/i2*16D;;;6D;;;;;;
InChIKeyLNCGMJPRUGEHCQ-OSSWJOSISA-N
XLogP25.58
TPSA178.08 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001883.93
LogP ≤ 525.58
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-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 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
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
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CC1(C)OB(c2ccc3c(c2)c2cccc4c5ccccc5n3c42)OC1(C)C.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C(C)(C)c1ccnc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)c1.[2H]C(C)(C)c1ccnc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)c1.[2H]C(C)(C)c1ccnc(Br)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 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?
The InChIKey is LNCGMJPRUGEHCQ-OSSWJOSISA-N. The full InChI is InChI=1S/2C26H20N2.C24H22BNO2.C11H8N.C8H10BrN.CHF3O3S.2CH4O.2CH4.Ir/c2*1-16(2)17-12-13-27-23(15-17)18-10-11-25-22(14-18)21-8-5-7-20-19-6-3-4-9-24(19)28(25)26(20)21;1-23(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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-6(2)7-3-4-10-8(9)5-7;2-1(3,4)8(5,6)7;2*1-2;;;/h2*3-16H,1-2H3;5-14H,1-4H3;1-6,8-9H;3-6H,1-2H3;(H,5,6,7);2*2H,1H3;2*1H4;/q;;;-1;;;;;;;/i2*16D;;;6D;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1883.93 g/mol, XLogP of 25.58, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163795505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).