iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine

C36H29IrN3-2 — CID 140847547

IUPACiridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine
SMILESCc1c[c-]c(-c2cc(-c3ccccc3)c(C)cn2)cc1.Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)n1.[Ir]
InChIInChI=1S/C19H16N.C17H13N2.Ir/c1-14-8-10-17(11-9-14)19-12-18(15(2)13-20-19)16-6-4-3-5-7-16;1-13-10-11-18-17(19-13)16-9-5-8-15(12-16)14-6-3-2-4-7-14;/h3-10,12-13H,1-2H3;2-8,10-12H,1H3;/q2*-1;
InChIKeyUKSXIOBDTFQXIC-UHFFFAOYSA-N
MW695.87 g/mol
LogP8.75
Rot. Bonds4

About iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine

iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine (PubChem CID 140847547) has the molecular formula C36H29IrN3-2 and a molecular weight of 695.87 g/mol. Its IUPAC name is iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine.

Molecular Properties

Compound Nameiridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine
PubChem CID140847547
Molecular FormulaC36H29IrN3-2
Molecular Weight695.87 g/mol
Exact Mass696.20
IUPAC Nameiridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine
SMILESCc1c[c-]c(-c2cc(-c3ccccc3)c(C)cn2)cc1.Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)n1.[Ir]
InChIInChI=1S/C19H16N.C17H13N2.Ir/c1-14-8-10-17(11-9-14)19-12-18(15(2)13-20-19)16-6-4-3-5-7-16;1-13-10-11-18-17(19-13)16-9-5-8-15(12-16)14-6-3-2-4-7-14;/h3-10,12-13H,1-2H3;2-8,10-12H,1H3;/q2*-1;
InChIKeyUKSXIOBDTFQXIC-UHFFFAOYSA-N
XLogP8.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

iridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine
CID 140847681
iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine
CID 140847533
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506624
4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine
CID 140847517
4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine
CID 172506655
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
4-(2,6-dimethylphenyl)-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine
CID 172506710
iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine
CID 164939579
iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-(1-phenylethyl)-3-pyridinyl]silane
CID 162709150
5-ethyl-4-methyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine
CID 140847642
pentakis(iridium);bis(4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(2-phenylpyridine)
CID 162204735
iridium;5-methyl-4-phenyl-2-phenylpyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412535

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine?
The IUPAC name of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine (CID 140847547) is iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine.
What is the SMILES notation for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine?
The canonical SMILES for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine is Cc1c[c-]c(-c2cc(-c3ccccc3)c(C)cn2)cc1.Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)n1.[Ir].
What is the InChIKey of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine?
The InChIKey is UKSXIOBDTFQXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N.C17H13N2.Ir/c1-14-8-10-17(11-9-14)19-12-18(15(2)13-20-19)16-6-4-3-5-7-16;1-13-10-11-18-17(19-13)16-9-5-8-15(12-16)14-6-3-2-4-7-14;/h3-10,12-13H,1-2H3;2-8,10-12H,1H3;/q2*-1;.
What are the key properties of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine?
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine has a molecular weight of 695.87 g/mol, XLogP of 8.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine is sourced from PubChem (CID 140847547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).