bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid

C59H64B2F3Ir2N4O9S-3 — CID 159706138

IUPACbis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid
SMILESCC1(C)OB(c2ccnc(-c3[c-]cccc3)c2)OC1(C)C.CC1(C)OB(c2ccnc(-c3ccccc3)c2)OC1(C)C.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H20BNO2.C17H19BNO2.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h5-12H,1-4H3;5-8,10-12H,1-4H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;
InChIKeyDPAGSMPINPTILE-UHFFFAOYSA-N
MW1468.30 g/mol
LogP10.60
Rot. Bonds6

About bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid

bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid (PubChem CID 159706138) has the molecular formula C59H64B2F3Ir2N4O9S-3 and a molecular weight of 1468.30 g/mol. Its IUPAC name is bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid
PubChem CID159706138
Molecular FormulaC59H64B2F3Ir2N4O9S-3
Molecular Weight1468.30 g/mol
Exact Mass1469.38
IUPAC Namebis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid
SMILESCC1(C)OB(c2ccnc(-c3[c-]cccc3)c2)OC1(C)C.CC1(C)OB(c2ccnc(-c3ccccc3)c2)OC1(C)C.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H20BNO2.C17H19BNO2.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h5-12H,1-4H3;5-8,10-12H,1-4H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;
InChIKeyDPAGSMPINPTILE-UHFFFAOYSA-N
XLogP10.60
TPSA183.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.30
LogP ≤ 510.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid with MolForge

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Related Compounds

5,15-Bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);ZINC
CID 139202285
2,5-Diphenylpyridine;bis(iridium);methane;methanol;tris(2-methyl-6-phenylpyridine);5-phenyl-2-phenylpyridine;trifluoromethanesulfonic acid
CID 157125486
Ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonate;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;tris(trimethyl-(6-phenyl-3-pyridinyl)germane)
CID 157168971
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
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;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate
CID 157408748
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

Frequently Asked Questions

What is the IUPAC name of bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid?
The IUPAC name of bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid (CID 159706138) is bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid.
What is the SMILES notation for bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid?
The canonical SMILES for bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid is CC1(C)OB(c2ccnc(-c3[c-]cccc3)c2)OC1(C)C.CC1(C)OB(c2ccnc(-c3ccccc3)c2)OC1(C)C.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid?
The InChIKey is DPAGSMPINPTILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO2.C17H19BNO2.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h5-12H,1-4H3;5-8,10-12H,1-4H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;.
What are the key properties of bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid?
bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid has a molecular weight of 1468.30 g/mol, XLogP of 10.60, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonic acid is sourced from PubChem (CID 159706138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).