(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

C37H43IrN2O3- — CID 166570354

IUPAC(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc2c(-c3[c-]c4ccccc4c(C(C)C)n3)nc3ccccc3c2o1.[Ir]
InChIInChI=1S/C24H19N2O.C13H24O2.Ir/c1-14(2)22-17-9-5-4-8-16(17)13-21(26-22)23-19-12-15(3)27-24(19)18-10-6-7-11-20(18)25-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyUODZIRPOCSQFJW-DZTQYQPZSA-N
MW755.98 g/mol
LogP10.30
Rot. Bonds9

About (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

(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 (PubChem CID 166570354) has the molecular formula C37H43IrN2O3- and a molecular weight of 755.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166570354
Molecular FormulaC37H43IrN2O3-
Molecular Weight755.98 g/mol
Exact Mass756.29
IUPAC Name(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc2c(-c3[c-]c4ccccc4c(C(C)C)n3)nc3ccccc3c2o1.[Ir]
InChIInChI=1S/C24H19N2O.C13H24O2.Ir/c1-14(2)22-17-9-5-4-8-16(17)13-21(26-22)23-19-12-15(3)27-24(19)18-10-6-7-11-20(18)25-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyUODZIRPOCSQFJW-DZTQYQPZSA-N
XLogP10.30
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.98
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;iridium;2-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 168852894
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629497
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
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-methyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168816532
CID 176585647
CID 176585647
[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)quinolin-4-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177122785
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[6-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]silane
CID 177122616
4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166026649
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole
CID 176584116
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline
CID 167354957
CID 164814851
CID 164814851
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium
CID 170932078

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc2c(-c3[c-]c4ccccc4c(C(C)C)n3)nc3ccccc3c2o1.[Ir].
What is the InChIKey of (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?
The InChIKey is UODZIRPOCSQFJW-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H19N2O.C13H24O2.Ir/c1-14(2)22-17-9-5-4-8-16(17)13-21(26-22)23-19-12-15(3)27-24(19)18-10-6-7-11-20(18)25-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14H,1-3H3;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;iridium;2-methyl-4-(1-propan-2-yl-4H-isoquinolin-4-id-3-yl)furo[3,2-c]quinoline?
(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 has a molecular weight of 755.98 g/mol, XLogP of 10.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166570354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).