iridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine

C41H36IrN3 — CID 162495582

IUPACiridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine
SMILESCC(Cc1[c-]c(-c2cccc(CC(C)(Cc3ccccn3)c3[c-]cccc3)n2)ccc1)(Cc1ccccn1)c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C41H36N3.Ir/c1-40(34-17-5-3-6-18-34,29-36-21-9-11-25-42-36)28-32-15-13-16-33(27-32)39-24-14-23-38(44-39)31-41(2,35-19-7-4-8-20-35)30-37-22-10-12-26-43-37;/h3-17,19,21-26H,28-31H2,1-2H3;/q-3;+3
InChIKeyOEZXWMDJXKPXJU-UHFFFAOYSA-N
MW762.98 g/mol
LogP8.42
Rot. Bonds11

About iridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine

iridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine (PubChem CID 162495582) has the molecular formula C41H36IrN3 and a molecular weight of 762.98 g/mol. Its IUPAC name is iridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine.

Molecular Properties

Compound Nameiridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine
PubChem CID162495582
Molecular FormulaC41H36IrN3
Molecular Weight762.98 g/mol
Exact Mass763.25
IUPAC Nameiridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine
SMILESCC(Cc1[c-]c(-c2cccc(CC(C)(Cc3ccccn3)c3[c-]cccc3)n2)ccc1)(Cc1ccccn1)c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C41H36N3.Ir/c1-40(34-17-5-3-6-18-34,29-36-21-9-11-25-42-36)28-32-15-13-16-33(27-32)39-24-14-23-38(44-39)31-41(2,35-19-7-4-8-20-35)30-37-22-10-12-26-43-37;/h3-17,19,21-26H,28-31H2,1-2H3;/q-3;+3
InChIKeyOEZXWMDJXKPXJU-UHFFFAOYSA-N
XLogP8.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.98
LogP ≤ 58.42
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+);4-phenyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-6-[3-(1-phenyl-1-pyridin-2-ylethyl)benzene-2-id-1-yl]pyridine
CID 154622331
iridium(3+);tris(2-(phenylmethyl)pyridine)
CID 58843926
2-(3-nitrobenzene-6-id-1-yl)-6-[3-(pyridin-2-ylmethyl)benzene-2-id-1-yl]pyridine;platinum(2+)
CID 58004285
CID 58621350
CID 58621350
(Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-(6-phenyl-2-pyridinyl)propyl]-(pyridin-2-ylmethyl)azanide
CID 153419171
bromonickel;2-phenyl-6-pyridin-2-ylpyridine
CID 153499013
2-(3-phenylbenzene-2-id-1-yl)-6-pyridin-2-ylsulfanylpyridine;platinum(2+)
CID 58871037
iridium;tris(2-phenylpyridine)
CID 23386734
chloroplatinum(1+);2-(1-methylimidazol-2-yl)-6-(2-phenylpropan-2-yl)pyridine
CID 140804372
4-phenyl-2-(phenylmethyl)-6-(6-pyridin-2-yl-2-pyridinyl)pyridine;platinum
CID 58620904
platinum(2+);4-[3-[(3-pyrimidin-4-ylbenzene-2-id-1-yl)methyl]benzene-2-id-1-yl]pyrimidine
CID 162042599
2-phenyl-6-(2H-pyridin-2-id-6-ylmethyl)pyridine;platinum;yttrium
CID 59399308

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine?
The IUPAC name of iridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine (CID 162495582) is iridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine.
What is the SMILES notation for iridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine?
The canonical SMILES for iridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine is CC(Cc1[c-]c(-c2cccc(CC(C)(Cc3ccccn3)c3[c-]cccc3)n2)ccc1)(Cc1ccccn1)c1[c-]cccc1.[Ir+3].
What is the InChIKey of iridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine?
The InChIKey is OEZXWMDJXKPXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N3.Ir/c1-40(34-17-5-3-6-18-34,29-36-21-9-11-25-42-36)28-32-15-13-16-33(27-32)39-24-14-23-38(44-39)31-41(2,35-19-7-4-8-20-35)30-37-22-10-12-26-43-37;/h3-17,19,21-26H,28-31H2,1-2H3;/q-3;+3.
What are the key properties of iridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine?
iridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine has a molecular weight of 762.98 g/mol, XLogP of 8.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)-6-[3-(2-methyl-2-phenyl-3-pyridin-2-ylpropyl)benzene-2-id-1-yl]pyridine is sourced from PubChem (CID 162495582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).