iridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol

C37H36IrN2O2-2 — CID 58761330

IUPACiridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1c[c-]c(-c2nccc3ccccc23)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir]
InChIInChI=1S/2C16H12N.C5H12O2.Ir/c2*1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;1-4(6)3-5(2)7;/h2*2-8,10-11H,1H3;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyWYGIJFDLGBRTPZ-UHFFFAOYSA-N
MW732.92 g/mol
LogP8.16
Rot. Bonds4

About iridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol

iridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol (PubChem CID 58761330) has the molecular formula C37H36IrN2O2-2 and a molecular weight of 732.92 g/mol. Its IUPAC name is iridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol.

Molecular Properties

Compound Nameiridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol
PubChem CID58761330
Molecular FormulaC37H36IrN2O2-2
Molecular Weight732.92 g/mol
Exact Mass733.24
IUPAC Nameiridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1c[c-]c(-c2nccc3ccccc23)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir]
InChIInChI=1S/2C16H12N.C5H12O2.Ir/c2*1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;1-4(6)3-5(2)7;/h2*2-8,10-11H,1H3;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyWYGIJFDLGBRTPZ-UHFFFAOYSA-N
XLogP8.16
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.92
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Bis(3-methyl-25-isoquinolin-2-yl)-2-propanol
CID 3246124
Tris(2-(4-n-hexylphenyl)quinoline))iridium(III)
CID 101136485
1,3-Bis(3-methylisoquinolin-2-ium-2-yl)propan-2-ol bromide
CID 5351739
Iridium(3+) tris(2-(isoquinolin-1-yl)benzen-1-ide)
CID 53384374
Iridium;pentane-2,4-diol;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58841511
Iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline
CID 58841512
Iridium;pentane-2,4-diol;1-[3-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58841514
Iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
CID 58939600
Iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58983572
iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide
CID 59987168
4-Tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;3-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 60012476
Iridium(3+);1-phenylisoquinoline
CID 76030774

Frequently Asked Questions

What is the IUPAC name of iridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol?
The IUPAC name of iridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol (CID 58761330) is iridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol.
What is the SMILES notation for iridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol?
The canonical SMILES for iridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol is CC(O)CC(C)O.Cc1c[c-]c(-c2nccc3ccccc23)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].
What is the InChIKey of iridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol?
The InChIKey is WYGIJFDLGBRTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12N.C5H12O2.Ir/c2*1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;1-4(6)3-5(2)7;/h2*2-8,10-11H,1H3;4-7H,3H2,1-2H3;/q2*-1;;.
What are the key properties of iridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol?
iridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol has a molecular weight of 732.92 g/mol, XLogP of 8.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);pentane-2,4-diol is sourced from PubChem (CID 58761330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).