3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C39H40IrNO3- — CID 156677649

IUPAC3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-][n+]1c(-c2[c-]ccc3c2oc2ccccc23)ccc2c3ccccc3ccc21.[Ir]
InChIInChI=1S/C26H16NO.C13H24O2.Ir/c1-27-23-15-13-17-7-2-3-8-18(17)19(23)14-16-24(27)22-11-6-10-21-20-9-4-5-12-25(20)28-26(21)22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-10,12-16H,1H2;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyFWQNCURTGBPHQV-DZTQYQPZSA-N
MW762.97 g/mol
LogP10.15
Rot. Bonds8

About 3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156677649) has the molecular formula C39H40IrNO3- and a molecular weight of 762.97 g/mol. Its IUPAC name is 3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156677649
Molecular FormulaC39H40IrNO3-
Molecular Weight762.97 g/mol
Exact Mass763.26
IUPAC Name3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-][n+]1c(-c2[c-]ccc3c2oc2ccccc23)ccc2c3ccccc3ccc21.[Ir]
InChIInChI=1S/C26H16NO.C13H24O2.Ir/c1-27-23-15-13-17-7-2-3-8-18(17)19(23)14-16-24(27)22-11-6-10-21-20-9-4-5-12-25(20)28-26(21)22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-10,12-16H,1H2;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyFWQNCURTGBPHQV-DZTQYQPZSA-N
XLogP10.15
TPSA54.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.97
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium
CID 156677710
(Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzofuran-3-id-4-yl)benzo[f]quinolin-4-ium
CID 156677737
1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156677612
bis((Z)-3,7-diethyl-6-hydroxynon-5-en-4-one);platinum;6-propan-2-yl-2-[6-(6-propan-2-ylquinolin-2-yl)-3,7-dihydrodibenzofuran-3,7-diid-4-yl]quinoline
CID 171419703
CID 176749047
CID 176749047
(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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline
CID 166026566
CID 164815126
CID 164815126
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline
CID 170518826
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[10,10-dimethyl-6-(2-methylpropyl)-3H-indeno[1,2-b][1]benzofuran-3-id-4-yl]-[1]benzofuro[2,3-b]pyridine;iridium
CID 168815581
(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
CID 164814440
CID 164814440

Frequently Asked Questions

What is the IUPAC name of 3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 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) is 3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-][n+]1c(-c2[c-]ccc3c2oc2ccccc23)ccc2c3ccccc3ccc21.[Ir].
What is the InChIKey of 3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is FWQNCURTGBPHQV-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H16NO.C13H24O2.Ir/c1-27-23-15-13-17-7-2-3-8-18(17)19(23)14-16-24(27)22-11-6-10-21-20-9-4-5-12-25(20)28-26(21)22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-10,12-16H,1H2;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 762.97 g/mol, XLogP of 10.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156677649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).