6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C43H48IrNO2S- — CID 167354782

IUPAC6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(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.CC(C)c1cccc2c1sc1c3ccccc3nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c21.[Ir]
InChIInChI=1S/C32H28NS.C11H20O2.Ir/c1-19(2)22-14-10-15-25-28-29(33-27-16-9-8-13-24(27)31(28)34-30(22)25)21-17-20-11-6-7-12-23(20)26(18-21)32(3,4)5;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-16,18-19H,1-5H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyJJIFJNGBUJEOMK-HXIBTQJOSA-N
MW835.15 g/mol
LogP12.73
Rot. Bonds3

About 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 167354782) has the molecular formula C43H48IrNO2S- and a molecular weight of 835.15 g/mol. Its IUPAC name is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID167354782
Molecular FormulaC43H48IrNO2S-
Molecular Weight835.15 g/mol
Exact Mass835.30
IUPAC Name6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(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.CC(C)c1cccc2c1sc1c3ccccc3nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c21.[Ir]
InChIInChI=1S/C32H28NS.C11H20O2.Ir/c1-19(2)22-14-10-15-25-28-29(33-27-16-9-8-13-24(27)31(28)34-30(22)25)21-17-20-11-6-7-12-23(20)26(18-21)32(3,4)5;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-16,18-19H,1-5H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyJJIFJNGBUJEOMK-HXIBTQJOSA-N
XLogP12.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.15
LogP ≤ 512.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium with MolForge

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Launch Full Analysis

Related Compounds

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 166570232
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354621
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methylpropyl)furo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 166570350
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599516
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-[1]benzothiolo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167354968
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 166026574
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]pyridin-7-yl]silane
CID 171764287
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline;iridium;2-phenylpyridine
CID 167354972
9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2-methylpropyl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 171450208
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354814
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 170678902
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171439173

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 167354782) is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(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.CC(C)c1cccc2c1sc1c3ccccc3nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c21.[Ir].
What is the InChIKey of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is JJIFJNGBUJEOMK-HXIBTQJOSA-N. The full InChI is InChI=1S/C32H28NS.C11H20O2.Ir/c1-19(2)22-14-10-15-25-28-29(33-27-16-9-8-13-24(27)31(28)34-30(22)25)21-17-20-11-6-7-12-23(20)26(18-21)32(3,4)5;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-16,18-19H,1-5H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 835.15 g/mol, XLogP of 12.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-propan-2-yl-[1]benzothiolo[3,2-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 167354782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).