dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate

C105H99BF3Ir3N5O6PS-5 — CID 158462764

IUPACdicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
SMILESCOc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1[c-]c(-c2ccccn2)cc(-c2ccccc2)c1.Cc1cc(C)nc(-c2[c-]cccc2)c1.Cc1cc(C)nc(-c2[c-]cccc2)c1.O=S(=O)(Oc1cc[c-]c(-c2ccccn2)c1)C(F)(F)F.OB(O)c1ccccc1.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C26H35OP.C18H14N.C17H12N.2C13H12N.C12H7F3NO3S.C6H7BO2.3Ir/c1-20-12-11-18-24(27-2)26(20)23-17-9-10-19-25(23)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;1-14-11-16(15-7-3-2-4-8-15)13-17(12-14)18-9-5-6-10-19-18;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;2*1-10-8-11(2)14-13(9-10)12-6-4-3-5-7-12;13-12(14,15)20(17,18)19-10-5-3-4-9(8-10)11-6-1-2-7-16-11;8-7(9)6-4-2-1-3-5-6;;;/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3;2-11,13H,1H3;1-9,11-13H;2*3-6,8-9H,1-2H3;1-3,5-8H;1-5,8-9H;;;/q;5*-1;;;;
InChIKeyCAMOMYJFQQFGAX-UHFFFAOYSA-N
MW2234.47 g/mol
LogP24.65
Rot. Bonds15

About dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate

dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate (PubChem CID 158462764) has the molecular formula C105H99BF3Ir3N5O6PS-5 and a molecular weight of 2234.47 g/mol. Its IUPAC name is dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Namedicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
PubChem CID158462764
Molecular FormulaC105H99BF3Ir3N5O6PS-5
Molecular Weight2234.47 g/mol
Exact Mass2235.60
IUPAC Namedicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
SMILESCOc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1[c-]c(-c2ccccn2)cc(-c2ccccc2)c1.Cc1cc(C)nc(-c2[c-]cccc2)c1.Cc1cc(C)nc(-c2[c-]cccc2)c1.O=S(=O)(Oc1cc[c-]c(-c2ccccn2)c1)C(F)(F)F.OB(O)c1ccccc1.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C26H35OP.C18H14N.C17H12N.2C13H12N.C12H7F3NO3S.C6H7BO2.3Ir/c1-20-12-11-18-24(27-2)26(20)23-17-9-10-19-25(23)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;1-14-11-16(15-7-3-2-4-8-15)13-17(12-14)18-9-5-6-10-19-18;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;2*1-10-8-11(2)14-13(9-10)12-6-4-3-5-7-12;13-12(14,15)20(17,18)19-10-5-3-4-9(8-10)11-6-1-2-7-16-11;8-7(9)6-4-2-1-3-5-6;;;/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3;2-11,13H,1H3;1-9,11-13H;2*3-6,8-9H,1-2H3;1-3,5-8H;1-5,8-9H;;;/q;5*-1;;;;
InChIKeyCAMOMYJFQQFGAX-UHFFFAOYSA-N
XLogP24.65
TPSA157.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002234.47
LogP ≤ 524.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-Dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;tetrakis(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;3-methyl-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 157855396
Dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);bis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
CID 157867176
Tris(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 158147070
Dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
CID 159929804
Tetrakis(iridium);bis(5-(2-methoxyphenyl)-2-phenylpyridine);5-(2-methylphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 160131122
2-(3,5-Dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;tetrakis(iridium);3-methyl-2-phenylpyridine;2-phenyl-5-[2-(trifluoromethoxy)phenyl]pyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine;2-phenyl-5-[2-(trifluoromethyl)phenyl]pyridine
CID 160159589
Fluoroform;tetrakis(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;5-(2-methylphenyl)-2-phenylpyridine;2-(6-phenyl-3-pyridinyl)phenol;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 160985118
2-(2,4-Dimethylbenzene-6-id-1-yl)-5-phenylpyridine;5-(2,6-dimethylphenyl)-2-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;tetrakis(iridium);5-(2-methoxyphenyl)-2-phenylpyridine;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 161237974
2-(9,9-dimethyl-3H-xanthen-3-id-4-yl)pyridine;2-(9,9-dimethylxanthen-4-yl)pyridine;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 161259051
2-Benzyl-7-(1-benzylpyridin-1-ium-4-yl)-6-methoxy-9-phenylphosphindolo[2,3-c]pyridin-2-ium 9-oxide;2-benzyl-7-(1-benzylpyridin-1-ium-4-yl)-9-phenyl-6-(trifluoromethyl)phosphindolo[2,3-c]pyridin-2-ium 9-oxide;2-butyl-7-(1-butyl-3-methylpyridin-1-ium-4-yl)-4-methyl-9-phenylphosphindolo[2,3-c]pyridin-2-ium 9-oxide;2-butyl-7-(1-butylpyridin-1-ium-4-yl)-9-(2-methylphenyl)phosphindolo[2,3-c]pyridin-2-ium 9-oxide;2-ethyl-7-(1-ethyl-2-methylpyridin-1-ium-4-yl)-3-methyl-9-phenylphosphindolo[2,3-c]pyridin-2-ium 9-oxide;2-heptyl-7-(1-heptylpyridin-1-ium-4-yl)-6-methyl-9-phenylphosphindolo[2,3-c]pyridin-2-ium 9-oxide;2-heptyl-7-(1-heptylpyridin-1-ium-4-yl)-9-(4-methylphenyl)phosphindolo[2,3-c]pyridin-2-ium 9-oxide;2-heptyl-7-(1-phenylpyridin-1-ium-4-yl)-9-(4-propan-2-ylphenyl)phosphindolo[2,3-c]pyridin-2-ium 9-oxide
CID 162004974
CID 162138903
CID 162138903
Benzene;bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;iridium;bis(iridium(3+));4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-(2-methylpropyl)-2-phenylpyridine);bis(4-(2-methylpropyl)pyridine);4-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
CID 157057471

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate?
The IUPAC name of dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate (CID 158462764) is dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate?
The canonical SMILES for dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate is COc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1[c-]c(-c2ccccn2)cc(-c2ccccc2)c1.Cc1cc(C)nc(-c2[c-]cccc2)c1.Cc1cc(C)nc(-c2[c-]cccc2)c1.O=S(=O)(Oc1cc[c-]c(-c2ccccn2)c1)C(F)(F)F.OB(O)c1ccccc1.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.
What is the InChIKey of dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate?
The InChIKey is CAMOMYJFQQFGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35OP.C18H14N.C17H12N.2C13H12N.C12H7F3NO3S.C6H7BO2.3Ir/c1-20-12-11-18-24(27-2)26(20)23-17-9-10-19-25(23)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;1-14-11-16(15-7-3-2-4-8-15)13-17(12-14)18-9-5-6-10-19-18;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;2*1-10-8-11(2)14-13(9-10)12-6-4-3-5-7-12;13-12(14,15)20(17,18)19-10-5-3-4-9(8-10)11-6-1-2-7-16-11;8-7(9)6-4-2-1-3-5-6;;;/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3;2-11,13H,1H3;1-9,11-13H;2*3-6,8-9H,1-2H3;1-3,5-8H;1-5,8-9H;;;/q;5*-1;;;;.
What are the key properties of dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate?
dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate has a molecular weight of 2234.47 g/mol, XLogP of 24.65, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(2,4-dimethyl-6-phenylpyridine);tris(iridium);2-(3-methyl-5-phenylbenzene-2-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;phenylboronic acid;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 158462764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).