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

C43H32IrN3 — CID 154622331

IUPACiridium(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
SMILESCC(c1[c-]cccc1)(c1[c-]c(-c2cc(-c3ccccc3)cc(C(C)(c3[c-]cccc3)c3ccccn3)n2)ccc1)c1ccccn1.[Ir+3]
InChIInChI=1S/C43H32N3.Ir/c1-42(35-20-8-4-9-21-35,39-25-12-14-27-44-39)37-24-16-19-33(29-37)38-30-34(32-17-6-3-7-18-32)31-41(46-38)43(2,36-22-10-5-11-23-36)40-26-13-15-28-45-40;/h3-20,22,24-28,30-31H,1-2H3;/q-3;+3
InChIKeyCNLHFDLYQCIGFU-UHFFFAOYSA-N
MW782.97 g/mol
LogP9.31
Rot. Bonds8

About 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

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 (PubChem CID 154622331) has the molecular formula C43H32IrN3 and a molecular weight of 782.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium(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
PubChem CID154622331
Molecular FormulaC43H32IrN3
Molecular Weight782.97 g/mol
Exact Mass783.22
IUPAC Nameiridium(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
SMILESCC(c1[c-]cccc1)(c1[c-]c(-c2cc(-c3ccccc3)cc(C(C)(c3[c-]cccc3)c3ccccn3)n2)ccc1)c1ccccn1.[Ir+3]
InChIInChI=1S/C43H32N3.Ir/c1-42(35-20-8-4-9-21-35,39-25-12-14-27-44-39)37-24-16-19-33(29-37)38-30-34(32-17-6-3-7-18-32)31-41(46-38)43(2,36-22-10-5-11-23-36)40-26-13-15-28-45-40;/h3-20,22,24-28,30-31H,1-2H3;/q-3;+3
InChIKeyCNLHFDLYQCIGFU-UHFFFAOYSA-N
XLogP9.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.97
LogP ≤ 59.31
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

tris(iridium(3+));1-[3-methyl-5-(1-phenyl-1-pyridin-2-ylethyl)benzene-6-id-1-yl]-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]isoquinoline;4-phenyl-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-6-[3-(1-phenyl-1-pyridin-2-ylethyl)benzene-2-id-1-yl]pyridine;3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)benzene-2-id-1-yl]isoquinoline
CID 163577402
6-cyclopentyl-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)benzene-2-id-1-yl]isoquinoline;iridium(3+)
CID 154622277
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
4-(4-diethoxyphosphorylphenyl)-2-phenyl-6-pyridin-2-ylpyridine
CID 101467297
2-phenyl-6-(2-pyridin-2-ylpropan-2-yl)pyridine
CID 58752837
4-phenyl-2-[6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-6-pyridin-2-ylpyridine
CID 15788654
3-[2,6-bis(2-methylpropyl)phenyl]-2-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-11-(1-phenyl-1-pyridin-2-ylethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium(3+)
CID 154622290
4-phenyl-2-(phenylmethyl)-6-(6-pyridin-2-yl-2-pyridinyl)pyridine;platinum
CID 58620904
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
CID 140933006
CID 140933006
4-phenyl-2-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-2-yl-6-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyridine
CID 158535696
4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene
CID 162487319

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1[c-]cccc1)(c1[c-]c(-c2cc(-c3ccccc3)cc(C(C)(c3[c-]cccc3)c3ccccn3)n2)ccc1)c1ccccn1.[Ir+3].
What is the InChIKey of 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?
The InChIKey is CNLHFDLYQCIGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N3.Ir/c1-42(35-20-8-4-9-21-35,39-25-12-14-27-44-39)37-24-16-19-33(29-37)38-30-34(32-17-6-3-7-18-32)31-41(46-38)43(2,36-22-10-5-11-23-36)40-26-13-15-28-45-40;/h3-20,22,24-28,30-31H,1-2H3;/q-3;+3.
What are the key properties of 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?
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 has a molecular weight of 782.97 g/mol, XLogP of 9.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154622331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).