(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium

C36H40IrNO3- — CID 167354371

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(c1)nc(-c1[c-]cccc1)c1oc3ccccc3c12.[Ir]
InChIInChI=1S/C23H16NO.C13H24O2.Ir/c1-14-12-15(2)20-18(13-14)24-22(16-8-4-3-5-9-16)23-21(20)17-10-6-7-11-19(17)25-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-13H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGYQIOJCDBBCPDQ-DZTQYQPZSA-N
MW726.94 g/mol
LogP10.09
Rot. Bonds8

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium (PubChem CID 167354371) has the molecular formula C36H40IrNO3- and a molecular weight of 726.94 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium
PubChem CID167354371
Molecular FormulaC36H40IrNO3-
Molecular Weight726.94 g/mol
Exact Mass727.26
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(c1)nc(-c1[c-]cccc1)c1oc3ccccc3c12.[Ir]
InChIInChI=1S/C23H16NO.C13H24O2.Ir/c1-14-12-15(2)20-18(13-14)24-22(16-8-4-3-5-9-16)23-21(20)17-10-6-7-11-19(17)25-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-13H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGYQIOJCDBBCPDQ-DZTQYQPZSA-N
XLogP10.09
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.94
LogP ≤ 510.09
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-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
8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,16-dioxa-7-azatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172520302
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-12-oxa-4-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167354698
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166570366
(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
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852938
[3-(4-cyclopentyl-5,7-dimethylquinolin-2-yl)-4H-naphthalen-4-id-1-yl]methyl-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170932188
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium
CID 171423694
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;5-methyl-4-(3-methyl-1-benzofuran-2-yl)-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)pyridine
CID 165168192
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-4-(1-propan-2-yl-4H-isoquinolin-4-id-3-yl)furo[3,2-c]quinoline
CID 166570354
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium
CID 168816929
3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156677649

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium (CID 167354371) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(c1)nc(-c1[c-]cccc1)c1oc3ccccc3c12.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium?
The InChIKey is GYQIOJCDBBCPDQ-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H16NO.C13H24O2.Ir/c1-14-12-15(2)20-18(13-14)24-22(16-8-4-3-5-9-16)23-21(20)17-10-6-7-11-19(17)25-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-13H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium has a molecular weight of 726.94 g/mol, XLogP of 10.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium is sourced from PubChem (CID 167354371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).