bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate

C61H53F3Ir2N4O5S-4 — CID 157241541

IUPACbis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate
SMILESCO.CO.Cc1ccccc1-c1ccnc(-c2[c-]cccc2)c1.Cc1ccccc1-c1ccnc(-c2ccccc2)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H15N.C18H14N.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-14-7-5-6-10-17(14)16-11-12-19-18(13-16)15-8-3-2-4-9-15;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;;/h2-13H,1H3;2-8,10-13H,1H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1
InChIKeyVYRSIMGMHDPEPG-UHFFFAOYSA-M
MW1395.61 g/mol
LogP13.61
Rot. Bonds6

About bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate

bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate (PubChem CID 157241541) has the molecular formula C61H53F3Ir2N4O5S-4 and a molecular weight of 1395.61 g/mol. Its IUPAC name is bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate
PubChem CID157241541
Molecular FormulaC61H53F3Ir2N4O5S-4
Molecular Weight1395.61 g/mol
Exact Mass1396.30
IUPAC Namebis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate
SMILESCO.CO.Cc1ccccc1-c1ccnc(-c2[c-]cccc2)c1.Cc1ccccc1-c1ccnc(-c2ccccc2)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H15N.C18H14N.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-14-7-5-6-10-17(14)16-11-12-19-18(13-16)15-8-3-2-4-9-15;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;;/h2-13H,1H3;2-8,10-13H,1H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1
InChIKeyVYRSIMGMHDPEPG-UHFFFAOYSA-M
XLogP13.61
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001395.61
LogP ≤ 513.61
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'}

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Related Compounds

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
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
CID 60160592
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
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008
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
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
[2-[(E)-(dimethylhydrazinylidene)methyl]phenyl]-diphenylphosphanium;bis(2-pyridin-2-ylpyridine);ruthenium(2+);bis(trifluoromethanesulfonate);hydrate
CID 168348579
Tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin-22,24-diide)
CID 24202529
5,7-bis[(E)-2-(1-methylpyrrol-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;trifluoromethanesulfonate
CID 126738771
5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
CID 126738788

Frequently Asked Questions

What is the IUPAC name of bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate?
The IUPAC name of bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate (CID 157241541) is bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate.
What is the SMILES notation for bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate?
The canonical SMILES for bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate is CO.CO.Cc1ccccc1-c1ccnc(-c2[c-]cccc2)c1.Cc1ccccc1-c1ccnc(-c2ccccc2)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate?
The InChIKey is VYRSIMGMHDPEPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15N.C18H14N.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-14-7-5-6-10-17(14)16-11-12-19-18(13-16)15-8-3-2-4-9-15;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;;/h2-13H,1H3;2-8,10-13H,1H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1.
What are the key properties of bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate?
bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate has a molecular weight of 1395.61 g/mol, XLogP of 13.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate is sourced from PubChem (CID 157241541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).