iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol

C43H31IrN7O3-2 — CID 59307549

IUPACiridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol
SMILESCOc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.Oc1cccc2cccnc12.[Ir]
InChIInChI=1S/2C17H12N3O.C9H7NO.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*2-9,11H,1H3;1-6,11H;/q2*-1;;
InChIKeyGTSREYFPTWOZTP-UHFFFAOYSA-N
MW885.98 g/mol
LogP8.70
Rot. Bonds4

About iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol

iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol (PubChem CID 59307549) has the molecular formula C43H31IrN7O3-2 and a molecular weight of 885.98 g/mol. Its IUPAC name is iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol.

Molecular Properties

Compound Nameiridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol
PubChem CID59307549
Molecular FormulaC43H31IrN7O3-2
Molecular Weight885.98 g/mol
Exact Mass886.21
IUPAC Nameiridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol
SMILESCOc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.Oc1cccc2cccnc12.[Ir]
InChIInChI=1S/2C17H12N3O.C9H7NO.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*2-9,11H,1H3;1-6,11H;/q2*-1;;
InChIKeyGTSREYFPTWOZTP-UHFFFAOYSA-N
XLogP8.70
TPSA113.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.98
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)
CID 158842182
Iridium;2-naphthalen-1-yl-5-(trifluoromethyl)benzotriazole;bis(2-(4-propan-2-yloxynaphthalen-1-yl)-5-(trifluoromethyl)benzotriazole);quinolin-8-ol
CID 25033171
2-(Benzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline
CID 58937511
2-(Benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline)
CID 59010566
iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine
CID 59307498
iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol
CID 59307529
iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol
CID 59307553
2-(Benzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline
CID 60133448
iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine
CID 140550042
iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-pyrazin-2-ylethenol
CID 147542788
2H-benzotriazol-5-yl-(4-methylphenyl)diazene;2H-benzotriazol-4-yl(phenyl)diazene;bis(2H-benzotriazol-5-yl(phenyl)diazene);ethane;5-phenyldiazenylquinolin-8-ol
CID 157582611
iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);1-quinolin-2-ylethenol
CID 157724850

Frequently Asked Questions

What is the IUPAC name of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol?
The IUPAC name of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol (CID 59307549) is iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol.
What is the SMILES notation for iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol?
The canonical SMILES for iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol is COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.Oc1cccc2cccnc12.[Ir].
What is the InChIKey of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol?
The InChIKey is GTSREYFPTWOZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N3O.C9H7NO.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*2-9,11H,1H3;1-6,11H;/q2*-1;;.
What are the key properties of iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol?
iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol has a molecular weight of 885.98 g/mol, XLogP of 8.70, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol is sourced from PubChem (CID 59307549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).