carbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid

C82H78F3Ir2N4O4S-5 — CID 157444942

IUPACcarbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid
SMILESC.CC1(C)c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)ccn3)cc21.CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)ccn3)cc21.CCO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)(O)C(F)(F)F.[CH3-].[CH3-].[Ir].[Ir]
InChIInChI=1S/C26H21N.C26H20N.2C12H10N.C2H6O.CHF3O3S.CH4.2CH3.2Ir/c2*1-26(2)23-11-7-6-10-21(23)22-13-12-20(16-24(22)26)25-17-19(14-15-27-25)18-8-4-3-5-9-18;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-2-3;2-1(3,4)8(5,6)7;;;;;/h3-17H,1-2H3;3-11,13-17H,1-2H3;2*2-7,9H,1H3;3H,2H2,1H3;(H,5,6,7);1H4;2*1H3;;/q;3*-1;;;;2*-1;;
InChIKeyAXMXJPMDBVMBAR-UHFFFAOYSA-N
MW1657.04 g/mol
LogP20.88
Rot. Bonds6

About carbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid

carbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 157444942) has the molecular formula C82H78F3Ir2N4O4S-5 and a molecular weight of 1657.04 g/mol. Its IUPAC name is carbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Namecarbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID157444942
Molecular FormulaC82H78F3Ir2N4O4S-5
Molecular Weight1657.04 g/mol
Exact Mass1657.50
IUPAC Namecarbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid
SMILESC.CC1(C)c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)ccn3)cc21.CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)ccn3)cc21.CCO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)(O)C(F)(F)F.[CH3-].[CH3-].[Ir].[Ir]
InChIInChI=1S/C26H21N.C26H20N.2C12H10N.C2H6O.CHF3O3S.CH4.2CH3.2Ir/c2*1-26(2)23-11-7-6-10-21(23)22-13-12-20(16-24(22)26)25-17-19(14-15-27-25)18-8-4-3-5-9-18;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-2-3;2-1(3,4)8(5,6)7;;;;;/h3-17H,1-2H3;3-11,13-17H,1-2H3;2*2-7,9H,1H3;3H,2H2,1H3;(H,5,6,7);1H4;2*1H3;;/q;3*-1;;;;2*-1;;
InChIKeyAXMXJPMDBVMBAR-UHFFFAOYSA-N
XLogP20.88
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001657.04
LogP ≤ 520.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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
5,7,18,20-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
2,5-Diphenylpyridine;bis(iridium);methane;methanol;tris(2-methyl-6-phenylpyridine);5-phenyl-2-phenylpyridine;trifluoromethanesulfonic acid
CID 157125486
tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine
CID 157206841
Bis(iridium);methanol;bis(4-methyl-5-phenyl-2-phenylpyridine);5-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;trifluoromethanesulfonate
CID 157210910
Bis(iridium);methanol;4-(2-methylphenyl)-2-phenylpyridine;4-(2-methylphenyl)-2-phenylpyridine;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 157241541
2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate
CID 157279509
4-Ethyl-2,5-diphenylpyridine;4-ethyl-5-phenyl-2-phenylpyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);molecular hydrogen;trifluoromethanesulfonate
CID 157285121
10,10-Dimethyl-4-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-5-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(iridium);methanol;trifluoromethanesulfonic acid;bis(trimethyl-[6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-3-pyridinyl]germane)
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Bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 157316043
Bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;tris(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 157316044
bis(iridium);methanol;bis(5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine);2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;2-phenyl-4-spiro[7,8-dihydro-5H-naphthalene-6,1'-cyclohexane]-2-ylpyridine;trifluoromethanesulfonic acid
CID 157469812

Frequently Asked Questions

What is the IUPAC name of carbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of carbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid (CID 157444942) is carbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for carbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for carbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid is C.CC1(C)c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)ccn3)cc21.CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)ccn3)cc21.CCO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)(O)C(F)(F)F.[CH3-].[CH3-].[Ir].[Ir].
What is the InChIKey of carbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is AXMXJPMDBVMBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N.C26H20N.2C12H10N.C2H6O.CHF3O3S.CH4.2CH3.2Ir/c2*1-26(2)23-11-7-6-10-21(23)22-13-12-20(16-24(22)26)25-17-19(14-15-27-25)18-8-4-3-5-9-18;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-2-3;2-1(3,4)8(5,6)7;;;;;/h3-17H,1-2H3;3-11,13-17H,1-2H3;2*2-7,9H,1H3;3H,2H2,1H3;(H,5,6,7);1H4;2*1H3;;/q;3*-1;;;;2*-1;;.
What are the key properties of carbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid?
carbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 1657.04 g/mol, XLogP of 20.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenylpyridine;2-(9,9-dimethylfluoren-2-yl)-4-phenylpyridine;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 157444942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).