(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium

C49H51FIrNO4- — CID 168736777

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-]c1c(C)cc(C)cc1-c1c2oc3c(F)c(-c4ccc(-c5oc6ccccc6c5C)cc4)ccc3c2cc[n+]1[CH2-].[Ir]
InChIInChI=1S/C36H27FNO2.C13H24O2.Ir/c1-20-18-21(2)22(3)30(19-20)33-36-29(16-17-38(33)5)28-15-14-27(32(37)35(28)40-36)24-10-12-25(13-11-24)34-23(4)26-8-6-7-9-31(26)39-34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-19H,3,5H2,1-2,4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMRFPLRXMNKDGHB-DZTQYQPZSA-N
MW929.16 g/mol
LogP13.37
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium (PubChem CID 168736777) has the molecular formula C49H51FIrNO4- and a molecular weight of 929.16 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium
PubChem CID168736777
Molecular FormulaC49H51FIrNO4-
Molecular Weight929.16 g/mol
Exact Mass929.34
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-]c1c(C)cc(C)cc1-c1c2oc3c(F)c(-c4ccc(-c5oc6ccccc6c5C)cc4)ccc3c2cc[n+]1[CH2-].[Ir]
InChIInChI=1S/C36H27FNO2.C13H24O2.Ir/c1-20-18-21(2)22(3)30(19-20)33-36-29(16-17-38(33)5)28-15-14-27(32(37)35(28)40-36)24-10-12-25(13-11-24)34-23(4)26-8-6-7-9-31(26)39-34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-19H,3,5H2,1-2,4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMRFPLRXMNKDGHB-DZTQYQPZSA-N
XLogP13.37
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.16
LogP ≤ 513.37
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium with MolForge

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Related Compounds

(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;5-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-phenylfuro[2,3-c]pyridine;iridium
CID 155626200
3-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-4-methanidyl-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168733933
(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;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;11-(2,2-dimethylpropyl)-4-methanidyl-3-(1-methanidyl-4-propan-2-ylnaphthalen-2-yl)-1-aza-4-azoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene;iridium
CID 168733957
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1,3-dimethyl-6-phenyl-[1]benzofuro[2,3-c]quinoline;iridium
CID 167354371
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 162458684
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
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylfuro[2,3-c]pyridine;iridium
CID 155626446
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2,4,4,6,6-hexamethylcyclohexyl)-2-methanidyl-1-[1-methanidyl-4-(3-methylpentan-3-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium
CID 162458704

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium (CID 168736777) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-]c1c(C)cc(C)cc1-c1c2oc3c(F)c(-c4ccc(-c5oc6ccccc6c5C)cc4)ccc3c2cc[n+]1[CH2-].[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium?
The InChIKey is MRFPLRXMNKDGHB-DZTQYQPZSA-N. The full InChI is InChI=1S/C36H27FNO2.C13H24O2.Ir/c1-20-18-21(2)22(3)30(19-20)33-36-29(16-17-38(33)5)28-15-14-27(32(37)35(28)40-36)24-10-12-25(13-11-24)34-23(4)26-8-6-7-9-31(26)39-34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-19H,3,5H2,1-2,4H3;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;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium has a molecular weight of 929.16 g/mol, XLogP of 13.37, 10 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;8-fluoro-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-7-[4-(3-methyl-1-benzofuran-2-yl)phenyl]-[1]benzofuro[2,3-c]pyridin-2-ium;iridium is sourced from PubChem (CID 168736777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).