iridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline

C28H16IrN4O4S-2 — CID 153493072

IUPACiridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline
SMILESO=[N+]([O-])c1c[c-]c(-c2nsc3cc([N+](=O)[O-])ccc23)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C13H6N3O4S.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;17-15(18)9-3-1-8(2-4-9)13-11-6-5-10(16(19)20)7-12(11)21-14-13;/h1-7,9-11H;1,3-7H;/q2*-1;
InChIKeyKZZKTJAWQIGEDW-UHFFFAOYSA-N
MW696.74 g/mol
LogP7.28
Rot. Bonds4

About iridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline

iridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline (PubChem CID 153493072) has the molecular formula C28H16IrN4O4S-2 and a molecular weight of 696.74 g/mol. Its IUPAC name is iridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline.

Molecular Properties

Compound Nameiridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline
PubChem CID153493072
Molecular FormulaC28H16IrN4O4S-2
Molecular Weight696.74 g/mol
Exact Mass697.05
IUPAC Nameiridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline
SMILESO=[N+]([O-])c1c[c-]c(-c2nsc3cc([N+](=O)[O-])ccc23)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C13H6N3O4S.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;17-15(18)9-3-1-8(2-4-9)13-11-6-5-10(16(19)20)7-12(11)21-14-13;/h1-7,9-11H;1,3-7H;/q2*-1;
InChIKeyKZZKTJAWQIGEDW-UHFFFAOYSA-N
XLogP7.28
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.74
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692
1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140587086
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline
CID 140587029
iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58986707
bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)
CID 59336500
2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol
CID 135429496
1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline
CID 164702262
CID 158059987
CID 158059987
1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium
CID 58986664
1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole
CID 155623895

Frequently Asked Questions

What is the IUPAC name of iridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline?
The IUPAC name of iridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline (CID 153493072) is iridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline.
What is the SMILES notation for iridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline?
The canonical SMILES for iridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline is O=[N+]([O-])c1c[c-]c(-c2nsc3cc([N+](=O)[O-])ccc23)cc1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline?
The InChIKey is KZZKTJAWQIGEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C13H6N3O4S.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;17-15(18)9-3-1-8(2-4-9)13-11-6-5-10(16(19)20)7-12(11)21-14-13;/h1-7,9-11H;1,3-7H;/q2*-1;.
What are the key properties of iridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline?
iridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline has a molecular weight of 696.74 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6-nitro-3-(4-nitrobenzene-6-id-1-yl)-1,2-benzothiazole;1-phenylisoquinoline is sourced from PubChem (CID 153493072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).