carbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid

C64H51F3Ir2N6O7S-4 — CID 157367658

IUPACcarbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid
SMILESC.CO.O=S(=O)(OO)C(F)(F)F.[2H]C([2H])([2H])c1ccc2c(oc3c(-c4ccccn4)[c-]ccc32)c1C#N.[2H]C([2H])([2H])c1ccc2c(oc3c(-c4ccccn4)cccc32)c1C#N.[CH3-].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H12N2O.C19H11N2O.2C11H8N.CHF3O4S.CH4O.CH4.CH3.2Ir/c2*1-12-8-9-14-13-5-4-6-15(17-7-2-3-10-21-17)18(13)22-19(14)16(12)11-20;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)9(6,7)8-5;1-2;;;;/h2-10H,1H3;2-5,7-10H,1H3;2*1-6,8-9H;5H;2H,1H3;1H4;1H3;;/q;3*-1;;;;-1;;/i2*1D3;;;;;;;;
InChIKeyHPOSAODPBXYWHF-BUZFDRICSA-N
MW1495.68 g/mol
LogP15.57
Rot. Bonds7

About carbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid

carbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid (PubChem CID 157367658) has the molecular formula C64H51F3Ir2N6O7S-4 and a molecular weight of 1495.68 g/mol. Its IUPAC name is carbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid.

Molecular Properties

Compound Namecarbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid
PubChem CID157367658
Molecular FormulaC64H51F3Ir2N6O7S-4
Molecular Weight1495.68 g/mol
Exact Mass1496.31
IUPAC Namecarbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid
SMILESC.CO.O=S(=O)(OO)C(F)(F)F.[2H]C([2H])([2H])c1ccc2c(oc3c(-c4ccccn4)[c-]ccc32)c1C#N.[2H]C([2H])([2H])c1ccc2c(oc3c(-c4ccccn4)cccc32)c1C#N.[CH3-].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H12N2O.C19H11N2O.2C11H8N.CHF3O4S.CH4O.CH4.CH3.2Ir/c2*1-12-8-9-14-13-5-4-6-15(17-7-2-3-10-21-17)18(13)22-19(14)16(12)11-20;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)9(6,7)8-5;1-2;;;;/h2-10H,1H3;2-5,7-10H,1H3;2*1-6,8-9H;5H;2H,1H3;1H4;1H3;;/q;3*-1;;;;-1;;/i2*1D3;;;;;;;;
InChIKeyHPOSAODPBXYWHF-BUZFDRICSA-N
XLogP15.57
TPSA209.25 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001495.68
LogP ≤ 515.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze carbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid with MolForge

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Launch Full Analysis

Related Compounds

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-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
2-[3-Dibenzofuran-4-yl-4-[2-[3-[2-[2-dibenzofuran-4-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153319870
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
2-[3-Dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153320037
[3-[4,5-Dimethyl-2-(4-pyridin-2-ylphenyl)phenyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl] trifluoromethanesulfonate
CID 154588821
iridium;iridium(3+);methanol;2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-methyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate
CID 157068741

Frequently Asked Questions

What is the IUPAC name of carbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid?
The IUPAC name of carbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid (CID 157367658) is carbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid.
What is the SMILES notation for carbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid?
The canonical SMILES for carbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid is C.CO.O=S(=O)(OO)C(F)(F)F.[2H]C([2H])([2H])c1ccc2c(oc3c(-c4ccccn4)[c-]ccc32)c1C#N.[2H]C([2H])([2H])c1ccc2c(oc3c(-c4ccccn4)cccc32)c1C#N.[CH3-].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of carbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid?
The InChIKey is HPOSAODPBXYWHF-BUZFDRICSA-N. The full InChI is InChI=1S/C19H12N2O.C19H11N2O.2C11H8N.CHF3O4S.CH4O.CH4.CH3.2Ir/c2*1-12-8-9-14-13-5-4-6-15(17-7-2-3-10-21-17)18(13)22-19(14)16(12)11-20;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)9(6,7)8-5;1-2;;;;/h2-10H,1H3;2-5,7-10H,1H3;2*1-6,8-9H;5H;2H,1H3;1H4;1H3;;/q;3*-1;;;;-1;;/i2*1D3;;;;;;;;.
What are the key properties of carbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid?
carbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid has a molecular weight of 1495.68 g/mol, XLogP of 15.57, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(iridium);methane;methanol;bis(2-phenylpyridine);6-pyridin-2-yl-3-(trideuteriomethyl)dibenzofuran-4-carbonitrile;6-pyridin-2-yl-3-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;trifluoromethanesulfonoperoxoic acid is sourced from PubChem (CID 157367658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).