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

C41H27IrN7O-2 — CID 59307553

IUPACiridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol
SMILESOc1cccc2cccnc12.[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1
InChIInChI=1S/2C16H10N3.C9H7NO.Ir/c2*1-2-8-13-12(6-1)7-5-11-16(13)19-17-14-9-3-4-10-15(14)18-19;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*1-10H;1-6,11H;/q2*-1;;
InChIKeyPAHICQOEPCZWGW-UHFFFAOYSA-N
MW825.93 g/mol
LogP8.69
Rot. Bonds2

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

iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol (PubChem CID 59307553) has the molecular formula C41H27IrN7O-2 and a molecular weight of 825.93 g/mol. Its IUPAC name is iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol.

Molecular Properties

Compound Nameiridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol
PubChem CID59307553
Molecular FormulaC41H27IrN7O-2
Molecular Weight825.93 g/mol
Exact Mass826.19
IUPAC Nameiridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol
SMILESOc1cccc2cccnc12.[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1
InChIInChI=1S/2C16H10N3.C9H7NO.Ir/c2*1-2-8-13-12(6-1)7-5-11-16(13)19-17-14-9-3-4-10-15(14)18-19;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*1-10H;1-6,11H;/q2*-1;;
InChIKeyPAHICQOEPCZWGW-UHFFFAOYSA-N
XLogP8.69
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.93
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(Benzotriazol-1-ylmethyl)quinolin-8-ol
CID 155560213
iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)
CID 158842182
CID 22944770
CID 22944770
2-(Benzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline
CID 58937511
2-(4,7-Dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-phenylisoquinoline
CID 58937519
2-(4,7-Dihydrobenzotriazol-2-yl)-4-methylphenol;iridium;1-(4-phenylbenzene-6-id-1-yl)isoquinoline
CID 58937521
2-(Benzotriazol-2-yl)-4-methylphenol;iridium;bis(1-phenylisoquinoline)
CID 59010566
iridium;bis(2-(4-propan-2-yloxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol
CID 59307529
iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol
CID 59307549
Bis(5-phenylquinolin-8-ol);ZINC
CID 59818569
Tetrakis(quinolin-8-ol);zirconium
CID 60008836
Hafnium;tetrakis(quinolin-8-ol)
CID 60008837

Frequently Asked Questions

What is the IUPAC name of iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol?
The IUPAC name of iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol (CID 59307553) is iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol.
What is the SMILES notation for iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol?
The canonical SMILES for iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol is Oc1cccc2cccnc12.[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.
What is the InChIKey of iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol?
The InChIKey is PAHICQOEPCZWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H10N3.C9H7NO.Ir/c2*1-2-8-13-12(6-1)7-5-11-16(13)19-17-14-9-3-4-10-15(14)18-19;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*1-10H;1-6,11H;/q2*-1;;.
What are the key properties of iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol?
iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol has a molecular weight of 825.93 g/mol, XLogP of 8.69, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol is sourced from PubChem (CID 59307553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).