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

C40H44IrNO3- — CID 168815656

IUPAC2-(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
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)c1ccc2nc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccccc34)ccc2c1.[Ir]
InChIInChI=1S/C29H24NO.C11H20O2.Ir/c1-17(2)18-12-14-23-19(16-18)13-15-24(30-23)20-9-7-10-22-26(20)29(3,4)27-21-8-5-6-11-25(21)31-28(22)27;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-8,10-17H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyNPXBJPLDDKSQIL-HXIBTQJOSA-N
MW779.01 g/mol
LogP10.96
Rot. Bonds3

About 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

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 (PubChem CID 168815656) has the molecular formula C40H44IrNO3- and a molecular weight of 779.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID168815656
Molecular FormulaC40H44IrNO3-
Molecular Weight779.01 g/mol
Exact Mass779.30
IUPAC Name2-(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
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)c1ccc2nc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccccc34)ccc2c1.[Ir]
InChIInChI=1S/C29H24NO.C11H20O2.Ir/c1-17(2)18-12-14-23-19(16-18)13-15-24(30-23)20-9-7-10-22-26(20)29(3,4)27-21-8-5-6-11-25(21)31-28(22)27;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-8,10-17H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyNPXBJPLDDKSQIL-HXIBTQJOSA-N
XLogP10.96
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.01
LogP ≤ 510.96
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'}

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Related Compounds

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-propan-2-ylquinoline;iridium
CID 168815003
(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)-6-propan-2-ylquinoline;iridium
CID 168815469
2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline;iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide
CID 168815344
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-8-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine;iridium
CID 168815102
(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
(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
(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]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168815640
cyclohexyl-(N-cyclohexyl-C-propan-2-ylcarbonimidoyl)azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-(2-methylpropyl)quinoline;iridium
CID 168815160
(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]benzothiolo[2,3-c]quinoline
CID 167354924
(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
iridium;[(Z)-4-oxopent-2-en-2-yl]-propan-2-ylazanide;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline
CID 168815579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)c1ccc2nc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccccc34)ccc2c1.[Ir].
What is the InChIKey of 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?
The InChIKey is NPXBJPLDDKSQIL-HXIBTQJOSA-N. The full InChI is InChI=1S/C29H24NO.C11H20O2.Ir/c1-17(2)18-12-14-23-19(16-18)13-15-24(30-23)20-9-7-10-22-26(20)29(3,4)27-21-8-5-6-11-25(21)31-28(22)27;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-8,10-17H,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]benzofuran-2-id-1-yl)-6-propan-2-ylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
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 has a molecular weight of 779.01 g/mol, XLogP of 10.96, 3 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]benzofuran-2-id-1-yl)-6-propan-2-ylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 168815656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).