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

C105H99BF3Ir3N5O7PS-5 — CID 159929804

IUPACdicyclohexyl-[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
SMILESCOc1cccc(OC)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/C26H35O2P.C18H14N.C17H12N.2C13H12N.C12H7F3NO3S.C6H7BO2.3Ir/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;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;;;/h9-11,16-21H,3-8,12-15H2,1-2H3;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;;;;
InChIKeyGDGBSAFZESXIHM-UHFFFAOYSA-N
MW2250.47 g/mol
LogP24.35
Rot. Bonds16

About 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

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 (PubChem CID 159929804) has the molecular formula C105H99BF3Ir3N5O7PS-5 and a molecular weight of 2250.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedicyclohexyl-[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
PubChem CID159929804
Molecular FormulaC105H99BF3Ir3N5O7PS-5
Molecular Weight2250.47 g/mol
Exact Mass2251.60
IUPAC Namedicyclohexyl-[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
SMILESCOc1cccc(OC)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/C26H35O2P.C18H14N.C17H12N.2C13H12N.C12H7F3NO3S.C6H7BO2.3Ir/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;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;;;/h9-11,16-21H,3-8,12-15H2,1-2H3;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;;;;
InChIKeyGDGBSAFZESXIHM-UHFFFAOYSA-N
XLogP24.35
TPSA166.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002250.47
LogP ≤ 524.35
H-Bond Donors ≤ 52
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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
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
Dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-methylpropylboronic acid;2-[3-[3-(2-methylpropyl)phenyl]phenyl]pyridine;[3-(3-pyridin-2-ylphenyl)phenyl] trifluoromethanesulfonate
CID 159295642
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
1-Bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
CID 157759403
Bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;tris(iridium);2-methyl-6-(3-methylbenzene-6-id-1-yl)pyridine;5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
CID 157863725
1-Bromo-4-(2-methylpropyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;tris(iridium(3+));2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[4-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;hexakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
CID 157889712
1-Bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
CID 158031292
Bromo-methyl-triphenyl-lambda5-phosphane;bis(iridium(3+));tetrakis(2-[3-[3-[3-(3-methoxyphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);bis(2-phenylpyridine)
CID 158298227
Bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
CID 158493102
Bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
CID 158773023
Dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;tris(iridium);4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;toluene
CID 158860986

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(OC)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-(2,6-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?
The InChIKey is GDGBSAFZESXIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O2P.C18H14N.C17H12N.2C13H12N.C12H7F3NO3S.C6H7BO2.3Ir/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;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;;;/h9-11,16-21H,3-8,12-15H2,1-2H3;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-(2,6-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?
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 has a molecular weight of 2250.47 g/mol, XLogP of 24.35, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159929804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).