1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one

C110H118F6Ir3N3O6S3-3 — CID 160778388

IUPAC1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
SMILESCC(=O)C=C(C)O.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.[CH2-]c1c(-c2c3sc4c(C)c(C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4c(C)c(C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC(C)(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[Ir].[Ir].[Ir]
InChIInChI=1S/C32H34NS.2C29H28NS.C8H11F3O2.C7H9F3O2.C5H8O2.3Ir/c1-20-22-11-9-10-12-23(22)27(32(5,6)7)18-26(20)29-30-25(15-16-33(29)8)24-14-13-21(17-28(24)34-30)19-31(2,3)4;2*1-17-12-13-22-23-14-15-30(7)26(28(23)31-27(22)18(17)2)24-16-25(29(4,5)6)21-11-9-8-10-20(21)19(24)3;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;1-4(6)3-5(2)7;;;/h9-18H,1,8,19H2,2-7H3;2*8-16H,3,7H2,1-2,4-6H3;4-5,12H,3H2,1-2H3;3-4,11H,1-2H3;3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyRJTRLFLCDVPEAC-UHFFFAOYSA-N
MW2365.01 g/mol
LogP30.52
Rot. Bonds10

About 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one

1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one (PubChem CID 160778388) has the molecular formula C110H118F6Ir3N3O6S3-3 and a molecular weight of 2365.01 g/mol. Its IUPAC name is 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
PubChem CID160778388
Molecular FormulaC110H118F6Ir3N3O6S3-3
Molecular Weight2365.01 g/mol
Exact Mass2365.70
IUPAC Name1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
SMILESCC(=O)C=C(C)O.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.[CH2-]c1c(-c2c3sc4c(C)c(C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4c(C)c(C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC(C)(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[Ir].[Ir].[Ir]
InChIInChI=1S/C32H34NS.2C29H28NS.C8H11F3O2.C7H9F3O2.C5H8O2.3Ir/c1-20-22-11-9-10-12-23(22)27(32(5,6)7)18-26(20)29-30-25(15-16-33(29)8)24-14-13-21(17-28(24)34-30)19-31(2,3)4;2*1-17-12-13-22-23-14-15-30(7)26(28(23)31-27(22)18(17)2)24-16-25(29(4,5)6)21-11-9-8-10-20(21)19(24)3;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;1-4(6)3-5(2)7;;;/h9-18H,1,8,19H2,2-7H3;2*8-16H,3,7H2,1-2,4-6H3;4-5,12H,3H2,1-2H3;3-4,11H,1-2H3;3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyRJTRLFLCDVPEAC-UHFFFAOYSA-N
XLogP30.52
TPSA123.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002365.01
LogP ≤ 530.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one with MolForge

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Related Compounds

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
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-(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-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)-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
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)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 162458684
tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,2-dimethylpropyl)-5,7-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 161135382
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
CID 164703009
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(3-methyl-1-benzothiophen-2-yl)thieno[3,2-d]pyrimidine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one
CID 164703136
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;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 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
The IUPAC name of 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one (CID 160778388) is 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
The canonical SMILES for 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one is CC(=O)C=C(C)O.CC(C)C(O)=CC(=O)C(F)(F)F.CC(C)CC(O)=CC(=O)C(F)(F)F.[CH2-]c1c(-c2c3sc4c(C)c(C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4c(C)c(C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[CH2-]c1c(-c2c3sc4cc(CC(C)(C)C)ccc4c3cc[n+]2[CH2-])cc(C(C)(C)C)c2ccccc12.[Ir].[Ir].[Ir].
What is the InChIKey of 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
The InChIKey is RJTRLFLCDVPEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34NS.2C29H28NS.C8H11F3O2.C7H9F3O2.C5H8O2.3Ir/c1-20-22-11-9-10-12-23(22)27(32(5,6)7)18-26(20)29-30-25(15-16-33(29)8)24-14-13-21(17-28(24)34-30)19-31(2,3)4;2*1-17-12-13-22-23-14-15-30(7)26(28(23)31-27(22)18(17)2)24-16-25(29(4,5)6)21-11-9-8-10-20(21)19(24)3;1-5(2)3-6(12)4-7(13)8(9,10)11;1-4(2)5(11)3-6(12)7(8,9)10;1-4(6)3-5(2)7;;;/h9-18H,1,8,19H2,2-7H3;2*8-16H,3,7H2,1-2,4-6H3;4-5,12H,3H2,1-2H3;3-4,11H,1-2H3;3,6H,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one has a molecular weight of 2365.01 g/mol, XLogP of 30.52, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-2-methanidyl-[1]benzothiolo[2,3-c]pyridin-2-ium;bis(1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium);4-hydroxypent-3-en-2-one;tris(iridium);1,1,1-trifluoro-4-hydroxy-6-methylhept-3-en-2-one;1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one is sourced from PubChem (CID 160778388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).