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

C35H27IrN3-2 — CID 140847681

IUPACiridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine
SMILESCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)n1.[Ir]
InChIInChI=1S/C18H14N.C17H13N2.Ir/c1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-13-10-11-18-17(19-13)16-9-5-8-15(12-16)14-6-3-2-4-7-14;/h2-10,12-13H,1H3;2-8,10-12H,1H3;/q2*-1;
InChIKeyUDHXBRFPCMNATH-UHFFFAOYSA-N
MW681.84 g/mol
LogP8.44
Rot. Bonds4

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

iridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine (PubChem CID 140847681) has the molecular formula C35H27IrN3-2 and a molecular weight of 681.84 g/mol. Its IUPAC name is iridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine.

Molecular Properties

Compound Nameiridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine
PubChem CID140847681
Molecular FormulaC35H27IrN3-2
Molecular Weight681.84 g/mol
Exact Mass682.18
IUPAC Nameiridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine
SMILESCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)n1.[Ir]
InChIInChI=1S/C18H14N.C17H13N2.Ir/c1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-13-10-11-18-17(19-13)16-9-5-8-15(12-16)14-6-3-2-4-7-14;/h2-10,12-13H,1H3;2-8,10-12H,1H3;/q2*-1;
InChIKeyUDHXBRFPCMNATH-UHFFFAOYSA-N
XLogP8.44
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 58.44
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
iridium;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine
CID 58435058
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106
5-ethyl-4-methyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyrimidine
CID 140847642
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
10H-benzo[h]quinolin-10-ide;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 140719052
iridium;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;5-phenyl-2-phenyl-4-(trideuteriomethyl)pyridine
CID 153412555
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 153457886
iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
CID 168821601
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-(3-isocyanophenyl)-4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 176849305
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649

Frequently Asked Questions

What is the IUPAC name of iridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine?
The IUPAC name of iridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine (CID 140847681) is iridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine.
What is the SMILES notation for iridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine?
The canonical SMILES for iridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine is Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)n1.[Ir].
What is the InChIKey of iridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine?
The InChIKey is UDHXBRFPCMNATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N.C17H13N2.Ir/c1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-13-10-11-18-17(19-13)16-9-5-8-15(12-16)14-6-3-2-4-7-14;/h2-10,12-13H,1H3;2-8,10-12H,1H3;/q2*-1;.
What are the key properties of iridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine?
iridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine has a molecular weight of 681.84 g/mol, XLogP of 8.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;4-methyl-5-phenyl-2-phenylpyridine is sourced from PubChem (CID 140847681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).