3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C36H34IrNO3S- — CID 153492941

IUPAC3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccc(-c2ccc3oc4ccccc4c3c2)cc1-c1nsc2ccccc12
InChIInChI=1S/C25H14NOS.C11H20O2.Ir/c1-3-10-22-19(8-1)21-15-17(12-13-23(21)27-22)16-6-5-7-18(14-16)25-20-9-2-4-11-24(20)28-26-25;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-6,8-15H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyBZKBFPSMEOIZOG-HXIBTQJOSA-N
MW752.96 g/mol
LogP10.42
Rot. Bonds3

About 3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 153492941) has the molecular formula C36H34IrNO3S- and a molecular weight of 752.96 g/mol. Its IUPAC name is 3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID153492941
Molecular FormulaC36H34IrNO3S-
Molecular Weight752.96 g/mol
Exact Mass753.19
IUPAC Name3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccc(-c2ccc3oc4ccccc4c3c2)cc1-c1nsc2ccccc12
InChIInChI=1S/C25H14NOS.C11H20O2.Ir/c1-3-10-22-19(8-1)21-15-17(12-13-23(21)27-22)16-6-5-7-18(14-16)25-20-9-2-4-11-24(20)28-26-25;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-6,8-15H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyBZKBFPSMEOIZOG-HXIBTQJOSA-N
XLogP10.42
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 58239768
4-(3H-dibenzofuran-3-id-4-yl)-7-naphthalen-1-ylquinazoline;4-(3H-dibenzofuran-3-id-4-yl)-7-pyridin-2-ylquinazoline;4-(3H-dibenzofuran-3-id-4-yl)-7-pyridin-3-ylquinazoline;4-(3H-dibenzofuran-3-id-4-yl)-7-pyridin-4-ylquinazoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium)
CID 157067996
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline
CID 167354464
4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778
3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156675172
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
8-tert-butyl-2,10-dimethyl-4-(3-phenylbenzene-6-id-1-yl)benzo[h]quinazoline;(Z)-6-ethyl-5-hydroxy-2,2,6-trimethyloct-4-en-3-one;iridium
CID 162692400
4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162692390
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline
CID 167354560
CID 164814291
CID 164814291
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline
CID 162693371
2-[4-[8-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170193050

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 153492941) is 3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccc(-c2ccc3oc4ccccc4c3c2)cc1-c1nsc2ccccc12.
What is the InChIKey of 3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is BZKBFPSMEOIZOG-HXIBTQJOSA-N. The full InChI is InChI=1S/C25H14NOS.C11H20O2.Ir/c1-3-10-22-19(8-1)21-15-17(12-13-23(21)27-22)16-6-5-7-18(14-16)25-20-9-2-4-11-24(20)28-26-25;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-6,8-15H;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 752.96 g/mol, XLogP of 10.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 153492941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).