CID 158059987

C74H54Ir5N6-6 — CID 158059987

IUPAC—
SMILES[2H][2H].[2H]c1cc[c-]c(-c2ccccn2)c1.[2H]c1cc[c-]c(-c2ccccn2)c1.[2H]c1cc[c-]c(-c2nccc3ccccc23)c1.[2H]c1cc[c-]c(-c2nccc3ccccc23)c1.[2H]c1ccc(-c2[c-]ccc([2H])c2)nc1.[2H]c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C15H10N.4C11H8N.5Ir.H2/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h2*1-7,9-11H;4*1-6,8-9H;;;;;;1H/q6*-1;;;;;;/i2*2D;2D,5D;5D;2*2D;;;;;;1+1D
InChIKeyWLVRLEINZRNALY-FQQXJDBISA-N
MW1997.43 g/mol
LogP17.83
Rot. Bonds6

About CID 158059987

CID 158059987 (PubChem CID 158059987) has the molecular formula C74H54Ir5N6-6 and a molecular weight of 1997.43 g/mol.

Molecular Properties

Compound NameCID 158059987
PubChem CID158059987
Molecular FormulaC74H54Ir5N6-6
Molecular Weight1997.43 g/mol
Exact Mass2000.32
IUPAC Name—
SMILES[2H][2H].[2H]c1cc[c-]c(-c2ccccn2)c1.[2H]c1cc[c-]c(-c2ccccn2)c1.[2H]c1cc[c-]c(-c2nccc3ccccc23)c1.[2H]c1cc[c-]c(-c2nccc3ccccc23)c1.[2H]c1ccc(-c2[c-]ccc([2H])c2)nc1.[2H]c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C15H10N.4C11H8N.5Ir.H2/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h2*1-7,9-11H;4*1-6,8-9H;;;;;;1H/q6*-1;;;;;;/i2*2D;2D,5D;5D;2*2D;;;;;;1+1D
InChIKeyWLVRLEINZRNALY-FQQXJDBISA-N
XLogP17.83
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001997.43
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
CID 59621766
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);tris(1-phenylisoquinoline);2-phenylpyridine
CID 157485736
isoquinoline-1-carboxylic acid;2-phenylpyridine;platinum
CID 59015412
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
CID 165170222
CID 165170222
CID 165170372
CID 165170372
CID 59865388
CID 59865388
formic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163235

Frequently Asked Questions

What is the IUPAC name of CID 158059987?
The IUPAC name of CID 158059987 (CID 158059987) is not available.
What is the SMILES notation for CID 158059987?
The canonical SMILES for CID 158059987 is [2H][2H].[2H]c1cc[c-]c(-c2ccccn2)c1.[2H]c1cc[c-]c(-c2ccccn2)c1.[2H]c1cc[c-]c(-c2nccc3ccccc23)c1.[2H]c1cc[c-]c(-c2nccc3ccccc23)c1.[2H]c1ccc(-c2[c-]ccc([2H])c2)nc1.[2H]c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 158059987?
The InChIKey is WLVRLEINZRNALY-FQQXJDBISA-N. The full InChI is InChI=1S/2C15H10N.4C11H8N.5Ir.H2/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h2*1-7,9-11H;4*1-6,8-9H;;;;;;1H/q6*-1;;;;;;/i2*2D;2D,5D;5D;2*2D;;;;;;1+1D.
What are the key properties of CID 158059987?
CID 158059987 has a molecular weight of 1997.43 g/mol, XLogP of 17.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158059987 is sourced from PubChem (CID 158059987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).