2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C39H42IrNO2S- — CID 168815640

IUPAC2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(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.Cc1cc(C)c2ccc(-c3[c-]ccc4c3C(C)(C)c3c-4sc4ccccc34)nc2c1.[Ir]
InChIInChI=1S/C28H22NS.C11H20O2.Ir/c1-16-14-17(2)18-12-13-22(29-23(18)15-16)19-9-7-10-21-25(19)28(3,4)26-20-8-5-6-11-24(20)30-27(21)26;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-8,10-15H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyHVJMDSAPCAWMMJ-HXIBTQJOSA-N
MW781.05 g/mol
LogP10.93
Rot. Bonds2

About 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 168815640) has the molecular formula C39H42IrNO2S- and a molecular weight of 781.05 g/mol. Its IUPAC name is 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID168815640
Molecular FormulaC39H42IrNO2S-
Molecular Weight781.05 g/mol
Exact Mass781.26
IUPAC Name2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(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.Cc1cc(C)c2ccc(-c3[c-]ccc4c3C(C)(C)c3c-4sc4ccccc34)nc2c1.[Ir]
InChIInChI=1S/C28H22NS.C11H20O2.Ir/c1-16-14-17(2)18-12-13-22(29-23(18)15-16)19-9-7-10-21-25(19)28(3,4)26-20-8-5-6-11-24(20)30-27(21)26;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-8,10-15H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyHVJMDSAPCAWMMJ-HXIBTQJOSA-N
XLogP10.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.05
LogP ≤ 510.93
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 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium with MolForge

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Related Compounds

2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168815621
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)quinoline
CID 168815529
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium
CID 168815120
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline
CID 168815598
2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168815242
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium
CID 168815668
2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-propan-2-ylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168815656
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium
CID 168815319
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[10,10-dimethyl-8-(2-methylpropyl)-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl]-4,5,7-trimethylquinoline;iridium
CID 168815714
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline
CID 59348507
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-[1]benzofuro[2,3-c]pyridine;iridium
CID 168815380

Frequently Asked Questions

What is the IUPAC name of 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 168815640) is 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(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.Cc1cc(C)c2ccc(-c3[c-]ccc4c3C(C)(C)c3c-4sc4ccccc34)nc2c1.[Ir].
What is the InChIKey of 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is HVJMDSAPCAWMMJ-HXIBTQJOSA-N. The full InChI is InChI=1S/C28H22NS.C11H20O2.Ir/c1-16-14-17(2)18-12-13-22(29-23(18)15-16)19-9-7-10-21-25(19)28(3,4)26-20-8-5-6-11-24(20)30-27(21)26;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-8,10-15H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 781.05 g/mol, XLogP of 10.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 168815640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).