tris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+)

C69H51IrN3O3P3 — CID 139253789

IUPACtris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+)
SMILESO=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.O=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.O=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.[Ir+3]
InChIInChI=1S/3C23H17NOP.Ir/c3*25-26(20-9-3-1-4-10-20,21-11-5-2-6-12-21)22-16-14-19(15-17-22)23-13-7-8-18-24-23;/h3*1-14,16-18H;/q3*-1;+3
InChIKeyFKVWEUDHCNZWMM-UHFFFAOYSA-N
MW1255.32 g/mol
LogP12.56
Rot. Bonds12

About tris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+)

tris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+) (PubChem CID 139253789) has the molecular formula C69H51IrN3O3P3 and a molecular weight of 1255.32 g/mol. Its IUPAC name is tris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+).

Molecular Properties

Compound Nametris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+)
PubChem CID139253789
Molecular FormulaC69H51IrN3O3P3
Molecular Weight1255.32 g/mol
Exact Mass1255.28
IUPAC Nametris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+)
SMILESO=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.O=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.O=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.[Ir+3]
InChIInChI=1S/3C23H17NOP.Ir/c3*25-26(20-9-3-1-4-10-20,21-11-5-2-6-12-21)22-16-14-19(15-17-22)23-13-7-8-18-24-23;/h3*1-14,16-18H;/q3*-1;+3
InChIKeyFKVWEUDHCNZWMM-UHFFFAOYSA-N
XLogP12.56
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.32
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-diphenylphosphoryl-N-(pyridin-2-ylmethyl)pyridin-3-amine
CID 71520373
2-[Bis(diphenylphosphoryl)methyl]pyridine
CID 1900770
Ir(ppy)3
CID 11388194
Tris[2-(2,4-difluorophenyl)pyridine]iridium(III)
CID 11491171
Tris(2-phenylpyridine)iridium
CID 45358635
N-diphenylphosphoryl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 71520487
Tris(2-phenylpyridine)iridium(III)
CID 21881187
Tris[2-(p-tolyl)pyridinium-1-yl] iridium(III)
CID 22283734
Terosite
CID 3015176
2-(Bis(diphenylphosphanyl)methyl)pyridine
CID 15398914
Iridium;tris(2-phenylpyridine)
CID 71433583
Diphenylphosphorylimino-hydroxy-diphenyl-lambda5-phosphane;iridium;bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
CID 139242613

Frequently Asked Questions

What is the IUPAC name of tris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+)?
The IUPAC name of tris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+) (CID 139253789) is tris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+).
What is the SMILES notation for tris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+)?
The canonical SMILES for tris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+) is O=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.O=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.O=P(c1c[c-]c(-c2ccccn2)cc1)(c1ccccc1)c1ccccc1.[Ir+3].
What is the InChIKey of tris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+)?
The InChIKey is FKVWEUDHCNZWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H17NOP.Ir/c3*25-26(20-9-3-1-4-10-20,21-11-5-2-6-12-21)22-16-14-19(15-17-22)23-13-7-8-18-24-23;/h3*1-14,16-18H;/q3*-1;+3.
What are the key properties of tris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+)?
tris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+) has a molecular weight of 1255.32 g/mol, XLogP of 12.56, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(4-diphenylphosphorylbenzene-6-id-1-yl)pyridine);iridium(3+) is sourced from PubChem (CID 139253789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).