ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline)

C61H55Ir2N4O6-3 — CID 158658676

IUPACethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline)
SMILESCCO.CO.CO.CO.[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2ccccc12.c1ccc(-c2noc3ccccc23)cc1
InChIInChI=1S/2C15H10N.C13H9NO.C13H8NO.C2H6O.3CH4O.2Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2-3;3*1-2;;/h2*1-7,9-11H;1-9H;1-6,8-9H;3H,2H2,1H3;3*2H,1H3;;/q2*-1;;-1;;;;;;
InChIKeyQYZBPRQKJHSXEV-UHFFFAOYSA-N
MW1324.57 g/mol
LogP13.01
Rot. Bonds4

About ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline)

ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline) (PubChem CID 158658676) has the molecular formula C61H55Ir2N4O6-3 and a molecular weight of 1324.57 g/mol. Its IUPAC name is ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline).

Molecular Properties

Compound Nameethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline)
PubChem CID158658676
Molecular FormulaC61H55Ir2N4O6-3
Molecular Weight1324.57 g/mol
Exact Mass1325.34
IUPAC Nameethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline)
SMILESCCO.CO.CO.CO.[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2ccccc12.c1ccc(-c2noc3ccccc23)cc1
InChIInChI=1S/2C15H10N.C13H9NO.C13H8NO.C2H6O.3CH4O.2Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2-3;3*1-2;;/h2*1-7,9-11H;1-9H;1-6,8-9H;3H,2H2,1H3;3*2H,1H3;;/q2*-1;;-1;;;;;;
InChIKeyQYZBPRQKJHSXEV-UHFFFAOYSA-N
XLogP13.01
TPSA158.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001324.57
LogP ≤ 513.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-Dimethylbenzene-6-id-1-yl)isoquinoline;iridium;3-[3-(9-phenylcarbazol-3-yl)benzene-6-id-1-yl]-1,2-benzoxazole
CID 153492935
iridium;9-methyl-3-(2-phenyl-4-pyridinyl)carbazole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
CID 153492951
iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
CID 153492956
iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole
CID 153492964
Iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole
CID 153492973
iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine
CID 153493001
2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole
CID 153493004
iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 153493007
2-(3-Cyclopentylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-1,2-benzoxazole
CID 153493010
iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
CID 153493012
Iridium;5-phenyl-3-(3-phenylbenzene-6-id-1-yl)-1,2-benzoxazole;2-phenyl-4-pyridin-3-ylpyridine
CID 153493014
iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
CID 153493016

Frequently Asked Questions

What is the IUPAC name of ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline)?
The IUPAC name of ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline) (CID 158658676) is ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline).
What is the SMILES notation for ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline)?
The canonical SMILES for ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline) is CCO.CO.CO.CO.[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2ccccc12.c1ccc(-c2noc3ccccc23)cc1.
What is the InChIKey of ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline)?
The InChIKey is QYZBPRQKJHSXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10N.C13H9NO.C13H8NO.C2H6O.3CH4O.2Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-2-3;3*1-2;;/h2*1-7,9-11H;1-9H;1-6,8-9H;3H,2H2,1H3;3*2H,1H3;;/q2*-1;;-1;;;;;;.
What are the key properties of ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline)?
ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline) has a molecular weight of 1324.57 g/mol, XLogP of 13.01, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline) is sourced from PubChem (CID 158658676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).