potassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid

C76H69BF3Ir2K3N2O12P3S-3 — CID 163978923

IUPACpotassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid
SMILESCC(C)O.CC1(C)OB(c2cc3ccccc3cc2P(=O)(c2ccccc2)c2ccccc2)OC1(C)C.O=P(c1[c-]cc2ccccc2c1)(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)F.O=[P+]([O-])O[O-].[Ir].[Ir].[K+].[K][K].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H28BO3P.C22H16OP.2C11H8N.C3H8O.CHF3O3S.2Ir.3K.HO4P/c1-27(2)28(3,4)32-29(31-27)25-19-21-13-11-12-14-22(21)20-26(25)33(30,23-15-7-5-8-16-23)24-17-9-6-10-18-24;23-24(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3(2)4;2-1(3,4)8(5,6)7;;;;;;1-4-5(2)3/h5-20H,1-4H3;1-15,17H;2*1-6,8-9H;3-4H,1-2H3;(H,5,6,7);;;;;;1H/q;3*-1;;;;;;;+1;/p-1
InChIKeyQCQMVPWSAKHHRC-UHFFFAOYSA-M
MW1896.91 g/mol
LogP9.47
Rot. Bonds10

About potassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid

potassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid (PubChem CID 163978923) has the molecular formula C76H69BF3Ir2K3N2O12P3S-3 and a molecular weight of 1896.91 g/mol. Its IUPAC name is potassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namepotassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid
PubChem CID163978923
Molecular FormulaC76H69BF3Ir2K3N2O12P3S-3
Molecular Weight1896.91 g/mol
Exact Mass1897.20
IUPAC Namepotassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid
SMILESCC(C)O.CC1(C)OB(c2cc3ccccc3cc2P(=O)(c2ccccc2)c2ccccc2)OC1(C)C.O=P(c1[c-]cc2ccccc2c1)(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)F.O=[P+]([O-])O[O-].[Ir].[Ir].[K+].[K][K].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H28BO3P.C22H16OP.2C11H8N.C3H8O.CHF3O3S.2Ir.3K.HO4P/c1-27(2)28(3,4)32-29(31-27)25-19-21-13-11-12-14-22(21)20-26(25)33(30,23-15-7-5-8-16-23)24-17-9-6-10-18-24;23-24(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3(2)4;2-1(3,4)8(5,6)7;;;;;;1-4-5(2)3/h5-20H,1-4H3;1-15,17H;2*1-6,8-9H;3-4H,1-2H3;(H,5,6,7);;;;;;1H/q;3*-1;;;;;;;+1;/p-1
InChIKeyQCQMVPWSAKHHRC-UHFFFAOYSA-M
XLogP9.47
TPSA225.40 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001896.91
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze potassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-phenylpyridine
CID 164702155
ethanol;iridium;iridium(3+);methanol;2-phenylpyridine;2-phenylpyridine;trifluoromethanesulfonic acid;tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane)
CID 160553408
bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-2-ylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159353497
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;dihydrate
CID 159870111
iridium;tris(2-phenylpyridine)
CID 23386734
3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
CID 159638761
iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
CID 59800869
CID 134886226
CID 134886226
platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;trifluoromethanesulfonic acid
CID 21024803
formic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163235
iridium;2-methyl-3-phenyl-6-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 166495302

Frequently Asked Questions

What is the IUPAC name of potassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid?
The IUPAC name of potassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid (CID 163978923) is potassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid.
What is the SMILES notation for potassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid?
The canonical SMILES for potassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid is CC(C)O.CC1(C)OB(c2cc3ccccc3cc2P(=O)(c2ccccc2)c2ccccc2)OC1(C)C.O=P(c1[c-]cc2ccccc2c1)(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)F.O=[P+]([O-])O[O-].[Ir].[Ir].[K+].[K][K].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of potassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid?
The InChIKey is QCQMVPWSAKHHRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28BO3P.C22H16OP.2C11H8N.C3H8O.CHF3O3S.2Ir.3K.HO4P/c1-27(2)28(3,4)32-29(31-27)25-19-21-13-11-12-14-22(21)20-26(25)33(30,23-15-7-5-8-16-23)24-17-9-6-10-18-24;23-24(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3(2)4;2-1(3,4)8(5,6)7;;;;;;1-4-5(2)3/h5-20H,1-4H3;1-15,17H;2*1-6,8-9H;3-4H,1-2H3;(H,5,6,7);;;;;;1H/q;3*-1;;;;;;;+1;/p-1.
What are the key properties of potassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid?
potassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid has a molecular weight of 1896.91 g/mol, XLogP of 9.47, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-diphenylphosphoryl-2H-naphthalen-2-ide;2-(3-diphenylphosphorylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;bis(iridium);oxido-oxidooxy-oxophosphanium;bis(2-phenylpyridine);potassiopotassium;propan-2-ol;trifluoromethanesulfonic acid is sourced from PubChem (CID 163978923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).