4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine

C36H29IrN3-2 — CID 140847517

IUPAC4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine
SMILESCc1cccc(-c2[c-]cc(-c3ccccc3)cc2)n1.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)nc1C.[Ir]
InChIInChI=1S/C18H15N2.C18H14N.Ir/c1-13-12-19-18(20-14(13)2)17-10-6-9-16(11-17)15-7-4-3-5-8-15;1-14-6-5-9-18(19-14)17-12-10-16(11-13-17)15-7-3-2-4-8-15;/h3-9,11-12H,1-2H3;2-12H,1H3;/q2*-1;
InChIKeyXDVGWSDGWVNXKP-UHFFFAOYSA-N
MW695.87 g/mol
LogP8.75
Rot. Bonds4

About 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine

4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 140847517) has the molecular formula C36H29IrN3-2 and a molecular weight of 695.87 g/mol. Its IUPAC name is 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine
PubChem CID140847517
Molecular FormulaC36H29IrN3-2
Molecular Weight695.87 g/mol
Exact Mass696.20
IUPAC Name4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine
SMILESCc1cccc(-c2[c-]cc(-c3ccccc3)cc2)n1.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)nc1C.[Ir]
InChIInChI=1S/C18H15N2.C18H14N.Ir/c1-13-12-19-18(20-14(13)2)17-10-6-9-16(11-17)15-7-4-3-5-8-15;1-14-6-5-9-18(19-14)17-12-10-16(11-13-17)15-7-3-2-4-8-15;/h3-9,11-12H,1-2H3;2-12H,1H3;/q2*-1;
InChIKeyXDVGWSDGWVNXKP-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;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine
CID 140847547
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-methyl-6-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 158899422
pentakis(iridium);2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);5-phenyl-2-phenylpyridine;tetrakis(2-phenylpyridine)
CID 158247432
iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine;2,3,4-trimethyl-6-(4-methylbenzene-6-id-1-yl)pyridine
CID 140847533
tetrakis(iridium);tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trimethyl-[2-(3-phenylbenzene-6-id-1-yl)-4-pyridinyl]germane;trimethyl-[2-(4-phenylbenzene-6-id-1-yl)-4-pyridinyl]germane;trimethyl-[6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane;trimethyl-(2-phenyl-4-pyridinyl)germane
CID 161340323
iridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine
CID 140847681
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;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine
CID 58435058
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[4-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2,4-dimethyl-6-(3-phenylbenzene-6-id-1-yl)pyridine;4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(iridium)
CID 160525107
tetrakis(iridium);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)-4-(trideuteriomethyl)pyridine;tris(2-phenylpyridine)
CID 158811687
pentakis(iridium);2-methyl-6-(3-methylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;5-(2-methylpropyl)-2-phenylpyridine
CID 159745075
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine (CID 140847517) is 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine is Cc1cccc(-c2[c-]cc(-c3ccccc3)cc2)n1.Cc1cnc(-c2[c-]ccc(-c3ccccc3)c2)nc1C.[Ir].
What is the InChIKey of 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine?
The InChIKey is XDVGWSDGWVNXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2.C18H14N.Ir/c1-13-12-19-18(20-14(13)2)17-10-6-9-16(11-17)15-7-4-3-5-8-15;1-14-6-5-9-18(19-14)17-12-10-16(11-13-17)15-7-3-2-4-8-15;/h3-9,11-12H,1-2H3;2-12H,1H3;/q2*-1;.
What are the key properties of 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine?
4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine 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 4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 140847517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).