iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine

C51H34IrN3 — CID 59702665

IUPACiridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine
SMILESCc1cc(-c2[c-]ccc3ccccc23)nc(-c2[c-]ccc3ccccc23)c1.Cc1cc(-c2nccc3ccccc23)[c-]c(-c2nccc3ccccc23)c1.[Ir+3]
InChIInChI=1S/C26H17N.C25H17N2.Ir/c1-18-16-25(23-14-6-10-19-8-2-4-12-21(19)23)27-26(17-18)24-15-7-11-20-9-3-5-13-22(20)24;1-17-14-20(24-22-8-4-2-6-18(22)10-12-26-24)16-21(15-17)25-23-9-5-3-7-19(23)11-13-27-25;/h2-13,16-17H,1H3;2-15H,1H3;/q-2;-1;+3
InChIKeyPGAUQZBLRUMXAO-UHFFFAOYSA-N
MW881.07 g/mol
LogP12.85
Rot. Bonds4

About iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine

iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine (PubChem CID 59702665) has the molecular formula C51H34IrN3 and a molecular weight of 881.07 g/mol. Its IUPAC name is iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine.

Molecular Properties

Compound Nameiridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine
PubChem CID59702665
Molecular FormulaC51H34IrN3
Molecular Weight881.07 g/mol
Exact Mass881.24
IUPAC Nameiridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine
SMILESCc1cc(-c2[c-]ccc3ccccc23)nc(-c2[c-]ccc3ccccc23)c1.Cc1cc(-c2nccc3ccccc23)[c-]c(-c2nccc3ccccc23)c1.[Ir+3]
InChIInChI=1S/C26H17N.C25H17N2.Ir/c1-18-16-25(23-14-6-10-19-8-2-4-12-21(19)23)27-26(17-18)24-15-7-11-20-9-3-5-13-22(20)24;1-17-14-20(24-22-8-4-2-6-18(22)10-12-26-24)16-21(15-17)25-23-9-5-3-7-19(23)11-13-27-25;/h2-13,16-17H,1H3;2-15H,1H3;/q-2;-1;+3
InChIKeyPGAUQZBLRUMXAO-UHFFFAOYSA-N
XLogP12.85
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.07
LogP ≤ 512.85
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;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline
CID 147779107
1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine)
CID 59546908
1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
CID 102348703
1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140587074
2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine
CID 168745315
chloroplatinum(1+);1-(3-isoquinolin-1-ylbenzene-2-id-1-yl)isoquinoline
CID 21024818
iridium;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methyl-2-phenylpyridine
CID 162470285
1-(3,4-dimethylbenzene-6-id-1-yl)isoquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;tris(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline
CID 160720301
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
benzene;1-[3-(3-isoquinolin-1-yl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-2-ylbenzene-6-id-1-yl]isoquinoline;bis(platinum(2+))
CID 21024832
1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168745218
1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium
CID 170533804

Frequently Asked Questions

What is the IUPAC name of iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine?
The IUPAC name of iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine (CID 59702665) is iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine.
What is the SMILES notation for iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine?
The canonical SMILES for iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine is Cc1cc(-c2[c-]ccc3ccccc23)nc(-c2[c-]ccc3ccccc23)c1.Cc1cc(-c2nccc3ccccc23)[c-]c(-c2nccc3ccccc23)c1.[Ir+3].
What is the InChIKey of iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine?
The InChIKey is PGAUQZBLRUMXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N.C25H17N2.Ir/c1-18-16-25(23-14-6-10-19-8-2-4-12-21(19)23)27-26(17-18)24-15-7-11-20-9-3-5-13-22(20)24;1-17-14-20(24-22-8-4-2-6-18(22)10-12-26-24)16-21(15-17)25-23-9-5-3-7-19(23)11-13-27-25;/h2-13,16-17H,1H3;2-15H,1H3;/q-2;-1;+3.
What are the key properties of iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine?
iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine has a molecular weight of 881.07 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine is sourced from PubChem (CID 59702665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).