(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

C41H46IrNO3- — CID 168815598

IUPAC(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
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccc(C)cc34)nc2c1.[Ir]
InChIInChI=1S/C30H26NO.C11H20O2.Ir/c1-16-10-11-25-22(13-16)28-29(32-25)21-9-7-8-20(27(21)30(28,5)6)23-15-19(4)26-18(3)12-17(2)14-24(26)31-23;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7,9-15H,1-6H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyBIRKFOXQZDMGQJ-HXIBTQJOSA-N
MW793.04 g/mol
LogP11.08
Rot. Bonds2

About (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

(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 (PubChem CID 168815598) has the molecular formula C41H46IrNO3- and a molecular weight of 793.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168815598
Molecular FormulaC41H46IrNO3-
Molecular Weight793.04 g/mol
Exact Mass793.31
IUPAC Name(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
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccc(C)cc34)nc2c1.[Ir]
InChIInChI=1S/C30H26NO.C11H20O2.Ir/c1-16-10-11-25-22(13-16)28-29(32-25)21-9-7-8-20(27(21)30(28,5)6)23-15-19(4)26-18(3)12-17(2)14-24(26)31-23;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7,9-15H,1-6H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyBIRKFOXQZDMGQJ-HXIBTQJOSA-N
XLogP11.08
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.04
LogP ≤ 511.08
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

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
[C,N-di(propan-2-yl)carbonimidoyl]-propan-2-ylazanide;iridium;4,5,7-trimethyl-2-(8,10,10-trimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)quinoline
CID 168815338
(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
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
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
(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
cyclohexyl-[(Z)-3,7-diethyl-6-oxonon-4-en-4-yl]azanide;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-4,5,7-trimethylquinoline;iridium
CID 168815726
(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)-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;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-propan-2-ylquinoline;iridium
CID 168815003
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)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4oc4ccc(C)cc34)nc2c1.[Ir].
What is the InChIKey of (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?
The InChIKey is BIRKFOXQZDMGQJ-HXIBTQJOSA-N. The full InChI is InChI=1S/C30H26NO.C11H20O2.Ir/c1-16-10-11-25-22(13-16)28-29(32-25)21-9-7-8-20(27(21)30(28,5)6)23-15-19(4)26-18(3)12-17(2)14-24(26)31-23;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7,9-15H,1-6H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of (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?
(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 has a molecular weight of 793.04 g/mol, XLogP of 11.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168815598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).