bis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate

C64H63F3Ir2N4O5S-4 — CID 158904899

IUPACbis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate
SMILESCO.CO.Cc1cc[c-]c(-c2ccc(-c3cccc(C)c3)cn2)c1.Cc1cccc(-c2cc(C)c(-c3cccc(C)c3)cn2)c1.O=S(=O)([O-])C(F)(F)F.[H][H].[H][H].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H19N.C19H16N.2C11H8N.CHF3O3S.2CH4O.2Ir.2H2/c1-14-6-4-8-17(10-14)19-13-21-20(12-16(19)3)18-9-5-7-15(2)11-18;1-14-5-3-7-16(11-14)18-9-10-19(20-13-18)17-8-4-6-15(2)12-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;;;/h4-13H,1-3H3;3-7,9-13H,1-2H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;;2*1H/q;3*-1;;;;;;;/p-1
InChIKeyVXEAMRDXNYCHQO-UHFFFAOYSA-M
MW1441.73 g/mol
LogP15.03
Rot. Bonds6

About bis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate

bis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate (PubChem CID 158904899) has the molecular formula C64H63F3Ir2N4O5S-4 and a molecular weight of 1441.73 g/mol. Its IUPAC name is bis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate
PubChem CID158904899
Molecular FormulaC64H63F3Ir2N4O5S-4
Molecular Weight1441.73 g/mol
Exact Mass1442.38
IUPAC Namebis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate
SMILESCO.CO.Cc1cc[c-]c(-c2ccc(-c3cccc(C)c3)cn2)c1.Cc1cccc(-c2cc(C)c(-c3cccc(C)c3)cn2)c1.O=S(=O)([O-])C(F)(F)F.[H][H].[H][H].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H19N.C19H16N.2C11H8N.CHF3O3S.2CH4O.2Ir.2H2/c1-14-6-4-8-17(10-14)19-13-21-20(12-16(19)3)18-9-5-7-15(2)11-18;1-14-5-3-7-16(11-14)18-9-10-19(20-13-18)17-8-4-6-15(2)12-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;;;/h4-13H,1-3H3;3-7,9-13H,1-2H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;;2*1H/q;3*-1;;;;;;;/p-1
InChIKeyVXEAMRDXNYCHQO-UHFFFAOYSA-M
XLogP15.03
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001441.73
LogP ≤ 515.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate with MolForge

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Related Compounds

12,13-dimethyl-7-[(E)-2-(1-methylindol-3-yl)vinyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20(25),21,23-undecaene;trifluoromethanesulfonate
CID 176457164
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Acetonitrile;antimony(3+);bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);tris(trifluoromethanesulfonate)
CID 139046316
Bis(4,4'-di-tert-butyl-2,2'-bipyridine-kappa^2^N,N')silver(I) trifluoromethanesulfonate
CID 139072979
3-(2,6-Diisopropylphenyl)-(1,5-a)-pyridine-(1,3,2)-diazaphospholenium-triflate
CID 139151065
dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
CID 139156444
ZINC;5-[2-[5-tert-butyl-2-[4-[4-tert-butyl-2-[2-(6-pyridin-2-yl-3-pyridinyl)ethynyl]phenyl]buta-1,3-diynyl]phenyl]ethynyl]-2-pyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
CID 139180677
mu-aqua-mu-hydroxo-mu-propionato-kappa2-O1,O2-bis(5,5'-dimethyl-2,2'-bipyridyl)dicopper(II) trifluoromethanesulfonate
CID 139197163
5,15-Bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);ZINC
CID 139202285
iron(2+);N-[(4-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanimine;1-(4-methyl-2-pyridinyl)-N-(pyridin-2-ylmethyl)methanimine;bis(trifluoromethanesulfonate)
CID 168338477
[2-[(E)-(dimethylhydrazinylidene)methyl]phenyl]-diphenylphosphanium;bis(2-pyridin-2-ylpyridine);ruthenium(2+);bis(trifluoromethanesulfonate);hydrate
CID 168348579
Oxidanium;ZINC;4-phenyl-2,6-dipyridin-2-ylpyridine;bis(trifluoromethanesulfonate)
CID 168349105

Frequently Asked Questions

What is the IUPAC name of bis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate?
The IUPAC name of bis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate (CID 158904899) is bis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate.
What is the SMILES notation for bis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate?
The canonical SMILES for bis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate is CO.CO.Cc1cc[c-]c(-c2ccc(-c3cccc(C)c3)cn2)c1.Cc1cccc(-c2cc(C)c(-c3cccc(C)c3)cn2)c1.O=S(=O)([O-])C(F)(F)F.[H][H].[H][H].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate?
The InChIKey is VXEAMRDXNYCHQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N.C19H16N.2C11H8N.CHF3O3S.2CH4O.2Ir.2H2/c1-14-6-4-8-17(10-14)19-13-21-20(12-16(19)3)18-9-5-7-15(2)11-18;1-14-5-3-7-16(11-14)18-9-10-19(20-13-18)17-8-4-6-15(2)12-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;;;/h4-13H,1-3H3;3-7,9-13H,1-2H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;;2*1H/q;3*-1;;;;;;;/p-1.
What are the key properties of bis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate?
bis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate has a molecular weight of 1441.73 g/mol, XLogP of 15.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);methanol;2-(3-methylbenzene-6-id-1-yl)-5-(3-methylphenyl)pyridine;4-methyl-2,5-bis(3-methylphenyl)pyridine;molecular hydrogen;bis(2-phenylpyridine);trifluoromethanesulfonate is sourced from PubChem (CID 158904899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).