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

C75H57F3Ir2N6O8S-4 — CID 157447713

IUPACcarbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid
SMILESCCO.CO.N#Cc1ccc2c(oc3c(-c4ccccn4)[c-]ccc32)c1-c1ccccc1.N#Cc1ccc2c(oc3c(-c4ccccn4)cccc32)c1-c1ccccc1.O=S(=O)(OO)C(F)(F)F.[CH3-].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H14N2O.C24H13N2O.2C11H8N.C2H6O.CHF3O4S.CH4O.CH3.2Ir/c2*25-15-17-12-13-19-18-9-6-10-20(21-11-4-5-14-26-21)23(18)27-24(19)22(17)16-7-2-1-3-8-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)9(6,7)8-5;1-2;;;/h1-14H;1-9,11-14H;2*1-6,8-9H;3H,2H2,1H3;5H;2H,1H3;1H3;;/q;3*-1;;;;-1;;
InChIKeyBYCPIIVMNTXBNI-UHFFFAOYSA-N
MW1643.81 g/mol
LogP17.65
Rot. Bonds7

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

carbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid (PubChem CID 157447713) has the molecular formula C75H57F3Ir2N6O8S-4 and a molecular weight of 1643.81 g/mol. Its IUPAC name is carbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid.

Molecular Properties

Compound Namecarbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid
PubChem CID157447713
Molecular FormulaC75H57F3Ir2N6O8S-4
Molecular Weight1643.81 g/mol
Exact Mass1644.32
IUPAC Namecarbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid
SMILESCCO.CO.N#Cc1ccc2c(oc3c(-c4ccccn4)[c-]ccc32)c1-c1ccccc1.N#Cc1ccc2c(oc3c(-c4ccccn4)cccc32)c1-c1ccccc1.O=S(=O)(OO)C(F)(F)F.[CH3-].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H14N2O.C24H13N2O.2C11H8N.C2H6O.CHF3O4S.CH4O.CH3.2Ir/c2*25-15-17-12-13-19-18-9-6-10-20(21-11-4-5-14-26-21)23(18)27-24(19)22(17)16-7-2-1-3-8-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)9(6,7)8-5;1-2;;;/h1-14H;1-9,11-14H;2*1-6,8-9H;3H,2H2,1H3;5H;2H,1H3;1H3;;/q;3*-1;;;;-1;;
InChIKeyBYCPIIVMNTXBNI-UHFFFAOYSA-N
XLogP17.65
TPSA229.48 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001643.81
LogP ≤ 517.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid with MolForge

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Related Compounds

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
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
bis(iridium);methanol;4-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;4-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 157070614
2-(3H-dibenzofuran-3-id-4-yl)-4-(3,4-difluorophenyl)pyridine;2-dibenzofuran-4-yl-4-(3,4-difluorophenyl)pyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 157092046
2-(7,7-dimethyl-2H-fluoreno[4,3-b][1]benzofuran-2-id-1-yl)pyridine;2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)pyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonic acid
CID 157099393
5-(deuteriomethyl)-2-phenylpyridine;bis(iridium);methanol;5-methyl-2-phenylpyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-5-(trideuteriomethyl)pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;trifluoromethanesulfonic acid
CID 157156993

Frequently Asked Questions

What is the IUPAC name of carbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid?
The IUPAC name of carbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid (CID 157447713) is carbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid.
What is the SMILES notation for carbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid?
The canonical SMILES for carbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid is CCO.CO.N#Cc1ccc2c(oc3c(-c4ccccn4)[c-]ccc32)c1-c1ccccc1.N#Cc1ccc2c(oc3c(-c4ccccn4)cccc32)c1-c1ccccc1.O=S(=O)(OO)C(F)(F)F.[CH3-].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of carbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid?
The InChIKey is BYCPIIVMNTXBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O.C24H13N2O.2C11H8N.C2H6O.CHF3O4S.CH4O.CH3.2Ir/c2*25-15-17-12-13-19-18-9-6-10-20(21-11-4-5-14-26-21)23(18)27-24(19)22(17)16-7-2-1-3-8-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)9(6,7)8-5;1-2;;;/h1-14H;1-9,11-14H;2*1-6,8-9H;3H,2H2,1H3;5H;2H,1H3;1H3;;/q;3*-1;;;;-1;;.
What are the key properties of carbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid?
carbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid has a molecular weight of 1643.81 g/mol, XLogP of 17.65, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethanol;bis(iridium);methanol;bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yldibenzofuran-3-carbonitrile;4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;trifluoromethanesulfonoperoxoic acid is sourced from PubChem (CID 157447713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).