bis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid

C85H74F3Ir2N5O7S-4 — CID 159693055

IUPACbis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid
SMILESC.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)cc2)nc1.[Ir].[Ir].[c-]1ccc2c(oc3cc4ccccc4cc32)c1-c1ccccn1.c1ccc(-c2cccc3c2oc2cc4ccccc4cc23)nc1
InChIInChI=1S/C21H13NO.C21H12NO.3C13H12N.CHF3O3S.2CH4O.CH4.2Ir/c2*1-2-7-15-13-20-18(12-14(15)6-1)16-8-5-9-17(21(16)23-20)19-10-3-4-11-22-19;3*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;2-1(3,4)8(5,6)7;2*1-2;;;/h1-13H;1-8,10-13H;3*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;1H4;;/q;4*-1;;;;;;/i;;1D3,2D3;2D3;1D3;;;;;;
InChIKeyYVRJIAMDSCFUFX-UPBSRMRJSA-N
MW1763.12 g/mol
LogP21.14
Rot. Bonds9

About bis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid

bis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid (PubChem CID 159693055) has the molecular formula C85H74F3Ir2N5O7S-4 and a molecular weight of 1763.12 g/mol. Its IUPAC name is bis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid
PubChem CID159693055
Molecular FormulaC85H74F3Ir2N5O7S-4
Molecular Weight1763.12 g/mol
Exact Mass1763.53
IUPAC Namebis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid
SMILESC.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)cc2)nc1.[Ir].[Ir].[c-]1ccc2c(oc3cc4ccccc4cc32)c1-c1ccccn1.c1ccc(-c2cccc3c2oc2cc4ccccc4cc23)nc1
InChIInChI=1S/C21H13NO.C21H12NO.3C13H12N.CHF3O3S.2CH4O.CH4.2Ir/c2*1-2-7-15-13-20-18(12-14(15)6-1)16-8-5-9-17(21(16)23-20)19-10-3-4-11-22-19;3*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;2-1(3,4)8(5,6)7;2*1-2;;;/h1-13H;1-8,10-13H;3*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;1H4;;/q;4*-1;;;;;;/i;;1D3,2D3;2D3;1D3;;;;;;
InChIKeyYVRJIAMDSCFUFX-UPBSRMRJSA-N
XLogP21.14
TPSA185.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001763.12
LogP ≤ 521.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid with MolForge

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Related Compounds

5-[(E)-2-dibenzofuran-2-ylethenyl]-12,13-dimethyl-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),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738796
5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-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),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738800
5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
CID 126738850
7-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738854
5,7-bis[(E)-2-(1-benzofuran-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 126738859
5-[(E)-2-dibenzofuran-4-ylethenyl]-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),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738871
5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;trifluoromethanesulfonate
CID 126738884
5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonic acid
CID 135145221
[3-[4,5-Dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-[3-ethenyl-2-(propan-2-ylideneamino)-1-benzofuran-7-yl]-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
CID 142521194
[3-[2-[6-(2-Methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
CID 142521218
[3-[2-[4-(4-Tert-butyl-2-pyridinyl)phenyl]-3,4,5,6-tetramethylphenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
CID 142521222
2-[4-[2-[3,5-Bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153319985

Frequently Asked Questions

What is the IUPAC name of bis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid?
The IUPAC name of bis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid (CID 159693055) is bis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid.
What is the SMILES notation for bis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid?
The canonical SMILES for bis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid is C.CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C)cc2)nc1.[Ir].[Ir].[c-]1ccc2c(oc3cc4ccccc4cc32)c1-c1ccccn1.c1ccc(-c2cccc3c2oc2cc4ccccc4cc23)nc1.
What is the InChIKey of bis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid?
The InChIKey is YVRJIAMDSCFUFX-UPBSRMRJSA-N. The full InChI is InChI=1S/C21H13NO.C21H12NO.3C13H12N.CHF3O3S.2CH4O.CH4.2Ir/c2*1-2-7-15-13-20-18(12-14(15)6-1)16-8-5-9-17(21(16)23-20)19-10-3-4-11-22-19;3*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;2-1(3,4)8(5,6)7;2*1-2;;;/h1-13H;1-8,10-13H;3*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;1H4;;/q;4*-1;;;;;;/i;;1D3,2D3;2D3;1D3;;;;;;.
What are the key properties of bis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid?
bis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid has a molecular weight of 1763.12 g/mol, XLogP of 21.14, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);methane;methanol;2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;5-methyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;2-naphtho[2,3-b][1]benzofuran-4-ylpyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trifluoromethanesulfonic acid is sourced from PubChem (CID 159693055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).