bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)

C42H31BrIrN3 — CID 59336500

IUPACbromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)
SMILESBrc1c[c-]ccc1.Cc1ccccn1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C15H10N.C6H4Br.C6H7N.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;7-6-4-2-1-3-5-6;1-6-4-2-3-5-7-6;/h2*1-7,9-11H;1-2,4-5H;2-5H,1H3;/q3*-1;;+3
InChIKeyYOEODEQXTNYQTD-UHFFFAOYSA-N
MW849.85 g/mol
LogP11.04
Rot. Bonds2

About bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)

bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline) (PubChem CID 59336500) has the molecular formula C42H31BrIrN3 and a molecular weight of 849.85 g/mol. Its IUPAC name is bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline).

Molecular Properties

Compound Namebromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)
PubChem CID59336500
Molecular FormulaC42H31BrIrN3
Molecular Weight849.85 g/mol
Exact Mass849.13
IUPAC Namebromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)
SMILESBrc1c[c-]ccc1.Cc1ccccn1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C15H10N.C6H4Br.C6H7N.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;7-6-4-2-1-3-5-6;1-6-4-2-3-5-7-6;/h2*1-7,9-11H;1-2,4-5H;2-5H,1H3;/q3*-1;;+3
InChIKeyYOEODEQXTNYQTD-UHFFFAOYSA-N
XLogP11.04
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.85
LogP ≤ 511.04
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(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59815313
6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline
CID 153446953
CID 158059987
CID 158059987
bis(2-methylpyrido[2,3-b]indol-9-ide);bis(1-phenylisoquinoline);bis(platinum(2+))
CID 176622051
iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline
CID 155624636
bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline
CID 160540235
CID 59865379
CID 59865379
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194
iridium;8-methyl-4-phenyl-3,7-phenanthroline
CID 168852706
1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline
CID 140587029
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437

Frequently Asked Questions

What is the IUPAC name of bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)?
The IUPAC name of bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline) (CID 59336500) is bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline).
What is the SMILES notation for bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)?
The canonical SMILES for bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline) is Brc1c[c-]ccc1.Cc1ccccn1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)?
The InChIKey is YOEODEQXTNYQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10N.C6H4Br.C6H7N.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;7-6-4-2-1-3-5-6;1-6-4-2-3-5-7-6;/h2*1-7,9-11H;1-2,4-5H;2-5H,1H3;/q3*-1;;+3.
What are the key properties of bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)?
bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline) has a molecular weight of 849.85 g/mol, XLogP of 11.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline) is sourced from PubChem (CID 59336500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).