2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide

C25H19BrIrN — CID 162483813

IUPAC2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide
SMILESCc1cc[c-]c(-c2[c-]cccc2)c1.Cc1ccnc(-c2[c-]ccc(Br)c2)c1.[Ir+3]
InChIInChI=1S/C13H10.C12H9BrN.Ir/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-9-5-6-14-12(7-9)10-3-2-4-11(13)8-10;/h2-7,10H,1H3;2,4-8H,1H3;/q-2;-1;+3
InChIKeyDTWXWRKMDNRAHB-UHFFFAOYSA-N
MW605.56 g/mol
LogP6.88
Rot. Bonds2

About 2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide

2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide (PubChem CID 162483813) has the molecular formula C25H19BrIrN and a molecular weight of 605.56 g/mol. Its IUPAC name is 2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide.

Molecular Properties

Compound Name2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide
PubChem CID162483813
Molecular FormulaC25H19BrIrN
Molecular Weight605.56 g/mol
Exact Mass605.03
IUPAC Name2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide
SMILESCc1cc[c-]c(-c2[c-]cccc2)c1.Cc1ccnc(-c2[c-]ccc(Br)c2)c1.[Ir+3]
InChIInChI=1S/C13H10.C12H9BrN.Ir/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-9-5-6-14-12(7-9)10-3-2-4-11(13)8-10;/h2-7,10H,1H3;2,4-8H,1H3;/q-2;-1;+3
InChIKeyDTWXWRKMDNRAHB-UHFFFAOYSA-N
XLogP6.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.56
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene
CID 162487319
iridium;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methyl-2-phenylpyridine
CID 162470285
ethane;1-methyl-3-phenylbenzene-4-ide;1-methyl-4-phenylbenzene-5-ide;(yttrium)
CID 157288339
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
2-(3-bromobenzene-6-id-1-yl)-4-(2-methoxyethoxy)pyridine;rhodium
CID 58720851
2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine
CID 164798094
2-(3-bromobenzene-6-id-1-yl)pyridine;iridium;1,10-phenanthroline
CID 58720836
iridium;trimethyl-(2-phenyl-4-pyridinyl)phosphanium
CID 59782046
iridium;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(2-methylphenyl)pyridine
CID 166502338
4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168812316
ethane;phenylbenzene;yttrium
CID 161119758

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide?
The IUPAC name of 2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide (CID 162483813) is 2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide.
What is the SMILES notation for 2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide?
The canonical SMILES for 2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide is Cc1cc[c-]c(-c2[c-]cccc2)c1.Cc1ccnc(-c2[c-]ccc(Br)c2)c1.[Ir+3].
What is the InChIKey of 2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide?
The InChIKey is DTWXWRKMDNRAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C12H9BrN.Ir/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-9-5-6-14-12(7-9)10-3-2-4-11(13)8-10;/h2-7,10H,1H3;2,4-8H,1H3;/q-2;-1;+3.
What are the key properties of 2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide?
2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide has a molecular weight of 605.56 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide is sourced from PubChem (CID 162483813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).