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+)

C46H38IrN3 — CID 154622277

IUPAC6-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+)
SMILESCC(c1[c-]cccc1)(c1[c-]c(-c2nc([C@](C)(c3[c-]cccc3)c3ccccn3)cc3cc(C4CCCC4)ccc23)ccc1)c1ccccn1.[Ir+3]
InChIInChI=1S/C46H38N3.Ir/c1-45(37-19-5-3-6-20-37,41-24-11-13-28-47-41)39-23-15-18-35(31-39)44-40-27-26-34(33-16-9-10-17-33)30-36(40)32-43(49-44)46(2,38-21-7-4-8-22-38)42-25-12-14-29-48-42;/h3-8,11-15,18-19,21,23-30,32-33H,9-10,16-17H2,1-2H3;/q-3;+3/t45?,46-;/m1./s1
InChIKeyYVYMDEBXNKZFTR-CCXKOXICSA-N
MW825.05 g/mol
LogP10.46
Rot. Bonds8

About 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+)

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+) (PubChem CID 154622277) has the molecular formula C46H38IrN3 and a molecular weight of 825.05 g/mol. Its IUPAC name is 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+).

Molecular Properties

Compound Name6-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+)
PubChem CID154622277
Molecular FormulaC46H38IrN3
Molecular Weight825.05 g/mol
Exact Mass825.27
IUPAC Name6-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+)
SMILESCC(c1[c-]cccc1)(c1[c-]c(-c2nc([C@](C)(c3[c-]cccc3)c3ccccn3)cc3cc(C4CCCC4)ccc23)ccc1)c1ccccn1.[Ir+3]
InChIInChI=1S/C46H38N3.Ir/c1-45(37-19-5-3-6-20-37,41-24-11-13-28-47-41)39-23-15-18-35(31-39)44-40-27-26-34(33-16-9-10-17-33)30-36(40)32-43(49-44)46(2,38-21-7-4-8-22-38)42-25-12-14-29-48-42;/h3-8,11-15,18-19,21,23-30,32-33H,9-10,16-17H2,1-2H3;/q-3;+3/t45?,46-;/m1./s1
InChIKeyYVYMDEBXNKZFTR-CCXKOXICSA-N
XLogP10.46
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.05
LogP ≤ 510.46
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
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
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
iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine
CID 167337854
7-cyclopentylquinoline
CID 150521921
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;6-methyl-1-phenylisoquinoline
CID 170528078
6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline
CID 165383651
2,6-dicyclopentylnaphthalene
CID 91354429
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
6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)naphthalen-2-yl]isoquinoline
CID 156621924
6-cyclopentyl-1-(5-methyl-1-benzofuran-7-yl)isoquinoline
CID 167258283
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline
CID 170527562

Frequently Asked Questions

What is the IUPAC name of 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+)?
The IUPAC name of 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) is 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+).
What is the SMILES notation for 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+)?
The canonical SMILES for 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+) is CC(c1[c-]cccc1)(c1[c-]c(-c2nc([C@](C)(c3[c-]cccc3)c3ccccn3)cc3cc(C4CCCC4)ccc23)ccc1)c1ccccn1.[Ir+3].
What is the InChIKey of 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+)?
The InChIKey is YVYMDEBXNKZFTR-CCXKOXICSA-N. The full InChI is InChI=1S/C46H38N3.Ir/c1-45(37-19-5-3-6-20-37,41-24-11-13-28-47-41)39-23-15-18-35(31-39)44-40-27-26-34(33-16-9-10-17-33)30-36(40)32-43(49-44)46(2,38-21-7-4-8-22-38)42-25-12-14-29-48-42;/h3-8,11-15,18-19,21,23-30,32-33H,9-10,16-17H2,1-2H3;/q-3;+3/t45?,46-;/m1./s1.
What are the key properties of 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+)?
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+) has a molecular weight of 825.05 g/mol, XLogP of 10.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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+) is sourced from PubChem (CID 154622277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).