2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone

C53H30BBrF24IrN4O3 — CID 162254550

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone
SMILESBrc1ccccn1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2ccccn2)cc(C(F)(F)F)c1.OB(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[CH-]=O.[Ir+2]
InChIInChI=1S/2C13H7F6N.C13H6F6N.C8H5BF6O2.C5H4BrN.CHO.Ir/c3*14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17;6-5-3-1-2-4-7-5;1-2;/h2*1-7H;1-5,7H;1-3,16-17H;1-4H;1H;/q;;-1;;;-1;+2
InChIKeyHYDVAVHQQLXJBB-UHFFFAOYSA-N
MW1509.73 g/mol
LogP17.13
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone (PubChem CID 162254550) has the molecular formula C53H30BBrF24IrN4O3 and a molecular weight of 1509.73 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone
PubChem CID162254550
Molecular FormulaC53H30BBrF24IrN4O3
Molecular Weight1509.73 g/mol
Exact Mass1509.08
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone
SMILESBrc1ccccn1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2ccccn2)cc(C(F)(F)F)c1.OB(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[CH-]=O.[Ir+2]
InChIInChI=1S/2C13H7F6N.C13H6F6N.C8H5BF6O2.C5H4BrN.CHO.Ir/c3*14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17;6-5-3-1-2-4-7-5;1-2;/h2*1-7H;1-5,7H;1-3,16-17H;1-4H;1H;/q;;-1;;;-1;+2
InChIKeyHYDVAVHQQLXJBB-UHFFFAOYSA-N
XLogP17.13
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001509.73
LogP ≤ 517.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone with MolForge

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Related Compounds

(6-Methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
CID 157242619
Iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine
CID 158766917
2-bromo-5-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]pyridine;5-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;5-methyl-2-(trifluoromethyl)pyridine;palladium
CID 159260015
2-Bromo-5-(trifluoromethyl)pyridine;(2,6-dichloro-4-pyridinyl)boronic acid;2,6-dichloro-4-[5-(trifluoromethyl)-2-pyridinyl]pyridine
CID 159637993
5-Bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159639875
5-Bromo-2-methylpyridine;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159767713
2-Bromopyridine;[3-(trifluoromethyl)phenyl]boronic acid;2-[3-(trifluoromethyl)phenyl]pyridine
CID 160104321
2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;[4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]-methylborinic acid;methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]borinic acid
CID 162233970
5-[3-[3-[3,5-Bis[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-pyridinyl]phenyl]phenyl]-5-[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-pyridinyl]phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridine
CID 176747360
2-(Bromomethyl)-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 118041842
2-Bromo-5-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 118041850
2-Bromopyridine;(2,6-difluoro-3-pyridinyl)boronic acid;2,6-difluoro-3-pyridin-2-ylpyridine
CID 157372373

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone (CID 162254550) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone is Brc1ccccn1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2ccccn2)cc(C(F)(F)F)c1.OB(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[CH-]=O.[Ir+2].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone?
The InChIKey is HYDVAVHQQLXJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H7F6N.C13H6F6N.C8H5BF6O2.C5H4BrN.CHO.Ir/c3*14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17;6-5-3-1-2-4-7-5;1-2;/h2*1-7H;1-5,7H;1-3,16-17H;1-4H;1H;/q;;-1;;;-1;+2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone has a molecular weight of 1509.73 g/mol, XLogP of 17.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;[3,5-bis(trifluoromethyl)phenyl]boronic acid;bis(2-[3,5-bis(trifluoromethyl)phenyl]pyridine);2-bromopyridine;iridium(2+) monohydride;methanone is sourced from PubChem (CID 162254550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).