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

C46H37F6IrN7O-2 — CID 158842182

IUPACiridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)
SMILESC.CC(F)(F)F.CC(F)(F)F.Oc1cccc2cccnc12.[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1
InChIInChI=1S/2C16H10N3.C9H7NO.2C2H3F3.CH4.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;2*1-2(3,4)5;;/h2*1-10H;1-6,11H;2*1H3;1H4;/q2*-1;;;;;
InChIKeyOWPQFXVNELNCRS-UHFFFAOYSA-N
MW1010.05 g/mol
LogP12.46
Rot. Bonds2

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

iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane) (PubChem CID 158842182) has the molecular formula C46H37F6IrN7O-2 and a molecular weight of 1010.05 g/mol. Its IUPAC name is iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane).

Molecular Properties

Compound Nameiridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)
PubChem CID158842182
Molecular FormulaC46H37F6IrN7O-2
Molecular Weight1010.05 g/mol
Exact Mass1010.26
IUPAC Nameiridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)
SMILESC.CC(F)(F)F.CC(F)(F)F.Oc1cccc2cccnc12.[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1
InChIInChI=1S/2C16H10N3.C9H7NO.2C2H3F3.CH4.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;2*1-2(3,4)5;;/h2*1-10H;1-6,11H;2*1H3;1H4;/q2*-1;;;;;
InChIKeyOWPQFXVNELNCRS-UHFFFAOYSA-N
XLogP12.46
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.05
LogP ≤ 512.46
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

Iridium;quinolin-8-ol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 58672275
Bis(2-(benzotriazol-2-yl)-4-methylphenol);3,5-bis(trifluoromethyl)pyrazol-1-ide;copper(1+);bis(iridium);tetrakis(1-phenylisoquinoline)
CID 59010548
Bis(2-(benzotriazol-2-yl)-4-methylphenol);copper(1+);bis(iridium);3-methyl-5-(trifluoromethyl)pyrazol-1-ide;tetrakis(1-phenylisoquinoline)
CID 59010558
Bis(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);2-methylquinolin-8-ol;quinolin-8-ol
CID 158262844
Tris(2-(benzotriazol-2-yl)-4-methylphenol);tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));tris(iridium);hexakis(1-phenylisoquinoline)
CID 158504637
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;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
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

Frequently Asked Questions

What is the IUPAC name of iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)?
The IUPAC name of iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane) (CID 158842182) is iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane).
What is the SMILES notation for iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)?
The canonical SMILES for iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane) is C.CC(F)(F)F.CC(F)(F)F.Oc1cccc2cccnc12.[Ir].[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.[c-]1ccc2ccccc2c1-n1nc2ccccc2n1.
What is the InChIKey of iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)?
The InChIKey is OWPQFXVNELNCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H10N3.C9H7NO.2C2H3F3.CH4.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;2*1-2(3,4)5;;/h2*1-10H;1-6,11H;2*1H3;1H4;/q2*-1;;;;;.
What are the key properties of iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane)?
iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane) has a molecular weight of 1010.05 g/mol, XLogP of 12.46, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;methane;bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);quinolin-8-ol;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 158842182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).