iridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole)

C56H60IrN7O — CID 59307518

IUPACiridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole)
SMILESCC(C)(C)CC(C)(C)c1cc[c-]c(-n2nc3ccccc3n2)c1.CC(C)(C)CC(C)(C)c1cc[c-]c(-n2nc3ccccc3n2)c1.COc1cc[c-]c(-c2nccc3ccccc23)c1.[Ir+3]
InChIInChI=1S/2C20H24N3.C16H12NO.Ir/c2*1-19(2,3)14-20(4,5)15-9-8-10-16(13-15)23-21-17-11-6-7-12-18(17)22-23;1-18-14-7-4-6-13(11-14)16-15-8-3-2-5-12(15)9-10-17-16;/h2*6-9,11-13H,14H2,1-5H3;2-5,7-11H,1H3;/q3*-1;+3
InChIKeyWJBIOIJOOHGZHM-UHFFFAOYSA-N
MW1039.36 g/mol
LogP13.58
Rot. Bonds8

About iridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole)

iridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole) (PubChem CID 59307518) has the molecular formula C56H60IrN7O and a molecular weight of 1039.36 g/mol. Its IUPAC name is iridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole).

Molecular Properties

Compound Nameiridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole)
PubChem CID59307518
Molecular FormulaC56H60IrN7O
Molecular Weight1039.36 g/mol
Exact Mass1039.45
IUPAC Nameiridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole)
SMILESCC(C)(C)CC(C)(C)c1cc[c-]c(-n2nc3ccccc3n2)c1.CC(C)(C)CC(C)(C)c1cc[c-]c(-n2nc3ccccc3n2)c1.COc1cc[c-]c(-c2nccc3ccccc23)c1.[Ir+3]
InChIInChI=1S/2C20H24N3.C16H12NO.Ir/c2*1-19(2,3)14-20(4,5)15-9-8-10-16(13-15)23-21-17-11-6-7-12-18(17)22-23;1-18-14-7-4-6-13(11-14)16-15-8-3-2-5-12(15)9-10-17-16;/h2*6-9,11-13H,14H2,1-5H3;2-5,7-11H,1H3;/q3*-1;+3
InChIKeyWJBIOIJOOHGZHM-UHFFFAOYSA-N
XLogP13.58
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.36
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine;bis(1,1,1-trifluoroethane)
CID 160729220
iridium(3+);bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine
CID 59307498
iridium(3+);bis(2-(2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine
CID 59307536
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine
CID 59798547
iridium;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-phenylpyridine
CID 140550042
2-(3,5-Dimethylbenzene-6-id-1-yl)-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]quinoxaline;5-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;platinum(2+)
CID 153276462
2-[3-Tert-butyl-5-(3-tert-butyl-5-isoquinolin-1-ylbenzene-6-id-1-yl)oxybenzene-6-id-1-yl]-1,3-benzoselenazole;platinum(2+)
CID 168123976

Frequently Asked Questions

What is the IUPAC name of iridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole)?
The IUPAC name of iridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole) (CID 59307518) is iridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole).
What is the SMILES notation for iridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole)?
The canonical SMILES for iridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole) is CC(C)(C)CC(C)(C)c1cc[c-]c(-n2nc3ccccc3n2)c1.CC(C)(C)CC(C)(C)c1cc[c-]c(-n2nc3ccccc3n2)c1.COc1cc[c-]c(-c2nccc3ccccc23)c1.[Ir+3].
What is the InChIKey of iridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole)?
The InChIKey is WJBIOIJOOHGZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N3.C16H12NO.Ir/c2*1-19(2,3)14-20(4,5)15-9-8-10-16(13-15)23-21-17-11-6-7-12-18(17)22-23;1-18-14-7-4-6-13(11-14)16-15-8-3-2-5-12(15)9-10-17-16;/h2*6-9,11-13H,14H2,1-5H3;2-5,7-11H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole)?
iridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole) has a molecular weight of 1039.36 g/mol, XLogP of 13.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-(3-methoxybenzene-6-id-1-yl)isoquinoline;bis(2-[3-(2,4,4-trimethylpentan-2-yl)benzene-6-id-1-yl]benzotriazole) is sourced from PubChem (CID 59307518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).