iridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine

C47H48IrN2O-2 — CID 158876664

IUPACiridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine
SMILESCC(C)c1cc(C(C)C)c(C2c3ccccc3Oc3c(-c4ccccn4)[c-]ccc32)c(C(C)C)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C33H34NO.C14H14N.Ir/c1-20(2)23-18-27(21(3)4)32(28(19-23)22(5)6)31-25-12-7-8-16-30(25)35-33-24(13-11-14-26(31)33)29-15-9-10-17-34-29;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-12,14-22,31H,1-6H3;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,3D3;
InChIKeyXOMHNFSBKBMMSP-CUKCTEGRSA-N
MW855.17 g/mol
LogP12.68
Rot. Bonds8

About iridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine

iridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine (PubChem CID 158876664) has the molecular formula C47H48IrN2O-2 and a molecular weight of 855.17 g/mol. Its IUPAC name is iridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine.

Molecular Properties

Compound Nameiridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine
PubChem CID158876664
Molecular FormulaC47H48IrN2O-2
Molecular Weight855.17 g/mol
Exact Mass855.38
IUPAC Nameiridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine
SMILESCC(C)c1cc(C(C)C)c(C2c3ccccc3Oc3c(-c4ccccn4)[c-]ccc32)c(C(C)C)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C33H34NO.C14H14N.Ir/c1-20(2)23-18-27(21(3)4)32(28(19-23)22(5)6)31-25-12-7-8-16-30(25)35-33-24(13-11-14-26(31)33)29-15-9-10-17-34-29;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-12,14-22,31H,1-6H3;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,3D3;
InChIKeyXOMHNFSBKBMMSP-CUKCTEGRSA-N
XLogP12.68
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.17
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine with MolForge

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Related Compounds

tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium
CID 177076015
iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
CID 162708178
iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 140825794
iridium;4-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-2-carbonitrile;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 164798086
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 164797511
iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine
CID 162710577
tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;tris(2-methyl-8-pyridin-2-yl-4,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine
CID 159770764
iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[3-[4-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 164791666
CID 176753055
CID 176753055
tris(5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-(2-deuteriopropan-2-yl)-2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine
CID 161045958
3-fluoro-8-(4-propan-2-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164711689

Frequently Asked Questions

What is the IUPAC name of iridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine?
The IUPAC name of iridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine (CID 158876664) is iridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine.
What is the SMILES notation for iridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine?
The canonical SMILES for iridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine is CC(C)c1cc(C(C)C)c(C2c3ccccc3Oc3c(-c4ccccn4)[c-]ccc32)c(C(C)C)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])[2H])cn2)cc1.[Ir].
What is the InChIKey of iridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine?
The InChIKey is XOMHNFSBKBMMSP-CUKCTEGRSA-N. The full InChI is InChI=1S/C33H34NO.C14H14N.Ir/c1-20(2)23-18-27(21(3)4)32(28(19-23)22(5)6)31-25-12-7-8-16-30(25)35-33-24(13-11-14-26(31)33)29-15-9-10-17-34-29;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h7-12,14-22,31H,1-6H3;4-6,8-9H,1-3H3;/q2*-1;/i;1D3,3D3;.
What are the key properties of iridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine?
iridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine has a molecular weight of 855.17 g/mol, XLogP of 12.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[9-[2,4,6-tri(propan-2-yl)phenyl]-3,9-dihydroxanthen-3-id-4-yl]pyridine is sourced from PubChem (CID 158876664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).