bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline

C41H38IrN3+ — CID 160540235

IUPACbis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline
SMILESCc1cc[nH+]c(-c2ccccc2)c1C.Cc1cc[nH+]c(-c2ccccc2)c1C.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.2C13H13N.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-10-8-9-14-13(11(10)2)12-6-4-3-5-7-12;/h1-7,9-11H;2*3-9H,1-2H3;/q-1;;;/p+2
InChIKeyOSLNWJBMDBZXIG-UHFFFAOYSA-P
MW764.99 g/mol
LogP9.27
Rot. Bonds3

About bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline

bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline (PubChem CID 160540235) has the molecular formula C41H38IrN3+ and a molecular weight of 764.99 g/mol. Its IUPAC name is bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline.

Molecular Properties

Compound Namebis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline
PubChem CID160540235
Molecular FormulaC41H38IrN3+
Molecular Weight764.99 g/mol
Exact Mass765.27
IUPAC Namebis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline
SMILESCc1cc[nH+]c(-c2ccccc2)c1C.Cc1cc[nH+]c(-c2ccccc2)c1C.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.2C13H13N.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-10-8-9-14-13(11(10)2)12-6-4-3-5-7-12;/h1-7,9-11H;2*3-9H,1-2H3;/q-1;;;/p+2
InChIKeyOSLNWJBMDBZXIG-UHFFFAOYSA-P
XLogP9.27
TPSA41.17 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.99
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 159550784
CID 159550784
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
carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine)
CID 159050367
iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline
CID 147779107
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
1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline
CID 140587029
iridium;7-phenyl-4-phenylbenzo[f]isoquinoline
CID 59470319
1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140587074
bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)
CID 59336500
iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
CID 59621766
CID 59865379
CID 59865379

Frequently Asked Questions

What is the IUPAC name of bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline?
The IUPAC name of bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline (CID 160540235) is bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline.
What is the SMILES notation for bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline?
The canonical SMILES for bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline is Cc1cc[nH+]c(-c2ccccc2)c1C.Cc1cc[nH+]c(-c2ccccc2)c1C.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline?
The InChIKey is OSLNWJBMDBZXIG-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H10N.2C13H13N.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-10-8-9-14-13(11(10)2)12-6-4-3-5-7-12;/h1-7,9-11H;2*3-9H,1-2H3;/q-1;;;/p+2.
What are the key properties of bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline?
bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline has a molecular weight of 764.99 g/mol, XLogP of 9.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline is sourced from PubChem (CID 160540235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).