iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline

C41H33IrN3-2 — CID 171751607

IUPACiridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline
SMILESCc1cc(C)c(-c2ccc(-c3cc[c-]c(-c4ccccn4)c3)c3cnccc23)c(C)c1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir]
InChIInChI=1S/C29H23N2.C12H10N.Ir/c1-19-15-20(2)29(21(3)16-19)26-11-10-24(27-18-30-14-12-25(26)27)22-7-6-8-23(17-22)28-9-4-5-13-31-28;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h4-7,9-18H,1-3H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyUWVAYDHVOOHANY-UHFFFAOYSA-N
MW759.95 g/mol
LogP10.21
Rot. Bonds4

About iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline

iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline (PubChem CID 171751607) has the molecular formula C41H33IrN3-2 and a molecular weight of 759.95 g/mol. Its IUPAC name is iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline.

Molecular Properties

Compound Nameiridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline
PubChem CID171751607
Molecular FormulaC41H33IrN3-2
Molecular Weight759.95 g/mol
Exact Mass760.23
IUPAC Nameiridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline
SMILESCc1cc(C)c(-c2ccc(-c3cc[c-]c(-c4ccccn4)c3)c3cnccc23)c(C)c1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir]
InChIInChI=1S/C29H23N2.C12H10N.Ir/c1-19-15-20(2)29(21(3)16-19)26-11-10-24(27-18-30-14-12-25(26)27)22-7-6-8-23(17-22)28-9-4-5-13-31-28;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h4-7,9-18H,1-3H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyUWVAYDHVOOHANY-UHFFFAOYSA-N
XLogP10.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.95
LogP ≤ 510.21
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

5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine
CID 171751767
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
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172506536
iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine
CID 171751522
iridium;5-(4-methylphenyl)-8-(2-phenyl-3-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine
CID 171751551
6-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine
CID 171766354
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
tetrakis(iridium);2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 159132811
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440

Frequently Asked Questions

What is the IUPAC name of iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline?
The IUPAC name of iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline (CID 171751607) is iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline.
What is the SMILES notation for iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline?
The canonical SMILES for iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline is Cc1cc(C)c(-c2ccc(-c3cc[c-]c(-c4ccccn4)c3)c3cnccc23)c(C)c1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir].
What is the InChIKey of iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline?
The InChIKey is UWVAYDHVOOHANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2.C12H10N.Ir/c1-19-15-20(2)29(21(3)16-19)26-11-10-24(27-18-30-14-12-25(26)27)22-7-6-8-23(17-22)28-9-4-5-13-31-28;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h4-7,9-18H,1-3H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline?
iridium;4-methyl-2-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline has a molecular weight of 759.95 g/mol, XLogP of 10.21, 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-phenylpyridine;8-(3-pyridin-2-ylbenzene-4-id-1-yl)-5-(2,4,6-trimethylphenyl)isoquinoline is sourced from PubChem (CID 171751607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).