(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

C39H40IrNO3- — CID 167354464

IUPAC(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
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)c1ccc2c(-c3nc4ccccc4c4c3oc3ccccc34)[c-]ccc2c1.[Ir]
InChIInChI=1S/C28H20NO.C11H20O2.Ir/c1-17(2)18-14-15-20-19(16-18)8-7-11-21(20)27-28-26(22-9-3-5-12-24(22)29-27)23-10-4-6-13-25(23)30-28;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12-17H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyLMULVQOJIRFBRM-HXIBTQJOSA-N
MW762.97 g/mol
LogP10.97
Rot. Bonds3

About (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

(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 (PubChem CID 167354464) has the molecular formula C39H40IrNO3- and a molecular weight of 762.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167354464
Molecular FormulaC39H40IrNO3-
Molecular Weight762.97 g/mol
Exact Mass763.26
IUPAC Name(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
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)c1ccc2c(-c3nc4ccccc4c4c3oc3ccccc34)[c-]ccc2c1.[Ir]
InChIInChI=1S/C28H20NO.C11H20O2.Ir/c1-17(2)18-14-15-20-19(16-18)8-7-11-21(20)27-28-26(22-9-3-5-12-24(22)29-27)23-10-4-6-13-25(23)30-28;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12-17H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyLMULVQOJIRFBRM-HXIBTQJOSA-N
XLogP10.97
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.97
LogP ≤ 510.97
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)-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
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)-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
4-(3H-dibenzofuran-3-id-4-yl)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162692769
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium
CID 167354555
(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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline
CID 166026610
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium
CID 167354504
13-(6-tert-butyl-2H-naphthalen-2-id-1-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168816290
(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-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537
CID 164814322
CID 164814322

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CC(C)c1ccc2c(-c3nc4ccccc4c4c3oc3ccccc34)[c-]ccc2c1.[Ir].
What is the InChIKey of (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?
The InChIKey is LMULVQOJIRFBRM-HXIBTQJOSA-N. The full InChI is InChI=1S/C28H20NO.C11H20O2.Ir/c1-17(2)18-14-15-20-19(16-18)8-7-11-21(20)27-28-26(22-9-3-5-12-24(22)29-27)23-10-4-6-13-25(23)30-28;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12-17H,1-2H3;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;6-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline?
(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 has a molecular weight of 762.97 g/mol, XLogP of 10.97, 3 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;6-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 167354464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).