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

C54H59F3IrNO3S- — CID 168736781

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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-[4-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]phenyl]-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium (PubChem CID 168736781) has the molecular formula C54H59F3IrNO3S- and a molecular weight of 1051.35 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-[4-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]phenyl]-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-[4-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]phenyl]-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium
• PubChem CID: 168736781
• Molecular Formula: C54H59F3IrNO3S-
• Molecular Weight: 1051.35 g/mol
• Exact Mass: 1051.38
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-[4-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]phenyl]-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-]c1c(C)cc(C)cc1-c1c2sc3c(C(F)(F)F)c(-c4ccc(-c5cc6ccc(CC(C)(C)C)cc6o5)cc4)ccc3c2cc[n+]1[CH2-].[Ir]
• InChI: InChI=1S/C41H35F3NOS.C13H24O2.Ir/c1-23-18-24(2)25(3)33(19-23)37-39-32(16-17-45(37)7)31-15-14-30(36(38(31)47-39)41(42,43)44)27-10-12-28(13-11-27)35-21-29-9-8-26(20-34(29)46-35)22-40(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-21H,3,7,22H2,1-2,4-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: HWWHEKAGWJJUHW-DZTQYQPZSA-N
• XLogP: 16.00
• TPSA: 54.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.35
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-[4-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]phenyl]-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-[4-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]phenyl]-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium (CID 168736781) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-[4-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]phenyl]-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-[4-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]phenyl]-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-[4-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]phenyl]-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-]c1c(C)cc(C)cc1-c1c2sc3c(C(F)(F)F)c(-c4ccc(-c5cc6ccc(CC(C)(C)C)cc6o5)cc4)ccc3c2cc[n+]1[CH2-].[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-[4-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]phenyl]-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium?

The InChIKey is HWWHEKAGWJJUHW-DZTQYQPZSA-N. The full InChI is InChI=1S/C41H35F3NOS.C13H24O2.Ir/c1-23-18-24(2)25(3)33(19-23)37-39-32(16-17-45(37)7)31-15-14-30(36(38(31)47-39)41(42,43)44)27-10-12-28(13-11-27)35-21-29-9-8-26(20-34(29)46-35)22-40(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-21H,3,7,22H2,1-2,4-6H3;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;7-[4-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]phenyl]-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-[4-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]phenyl]-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium has a molecular weight of 1051.35 g/mol, XLogP of 16.00, 11 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;7-[4-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]phenyl]-2-methanidyl-1-(2-methanidyl-3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;iridium is sourced from PubChem (CID 168736781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).