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

C46H51IrN2O2- — CID 168733933

IUPAC3-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-]c1c(-c2c3c(cc[n+]2[CH2-])c2cccc4c5ccccc5n3c42)cc(C(C)(C)C)c2ccccc12.[Ir]
InChIInChI=1S/C33H27N2.C13H24O2.Ir/c1-20-21-11-6-7-12-22(21)28(33(2,3)4)19-27(20)31-32-26(17-18-34(31)5)25-15-10-14-24-23-13-8-9-16-29(23)35(32)30(24)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-19H,1,5H2,2-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMHAWGIOFEUWZNG-DZTQYQPZSA-N
MW856.14 g/mol
LogP11.93
Rot. Bonds8

About 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

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 (PubChem CID 168733933) has the molecular formula C46H51IrN2O2- and a molecular weight of 856.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID168733933
Molecular FormulaC46H51IrN2O2-
Molecular Weight856.14 g/mol
Exact Mass856.36
IUPAC Name3-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-]c1c(-c2c3c(cc[n+]2[CH2-])c2cccc4c5ccccc5n3c42)cc(C(C)(C)C)c2ccccc12.[Ir]
InChIInChI=1S/C33H27N2.C13H24O2.Ir/c1-20-21-11-6-7-12-22(21)28(33(2,3)4)19-27(20)31-32-26(17-18-34(31)5)25-15-10-14-24-23-13-8-9-16-29(23)35(32)30(24)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-19H,1,5H2,2-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMHAWGIOFEUWZNG-DZTQYQPZSA-N
XLogP11.93
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.14
LogP ≤ 511.93
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(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
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
(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
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 162458728
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 162458644
7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742369
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162458669
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-ethyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one
CID 162458797
6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742293
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-cyclopentyl-2-methanidyl-8-methyl-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 162458689
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162458799
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166570532

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-]c1c(-c2c3c(cc[n+]2[CH2-])c2cccc4c5ccccc5n3c42)cc(C(C)(C)C)c2ccccc12.[Ir].
What is the InChIKey of 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?
The InChIKey is MHAWGIOFEUWZNG-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H27N2.C13H24O2.Ir/c1-20-21-11-6-7-12-22(21)28(33(2,3)4)19-27(20)31-32-26(17-18-34(31)5)25-15-10-14-24-23-13-8-9-16-29(23)35(32)30(24)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-19H,1,5H2,2-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 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?
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 has a molecular weight of 856.14 g/mol, XLogP of 11.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168733933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).