[(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

C38H38F3IrNO3S — CID 171407343

IUPAC[(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(-c2nccc3c2sc2c(C(F)(F)F)cccc23)[c-]c2oc3ccccc3c12.[H]/[O+]=C(/C=C(\O)C(CC)CC)C(CC)CC.[Ir]
InChIInChI=1S/C25H13F3NOS.C13H24O2.Ir/c1-13-11-14(12-20-21(13)17-5-2-3-8-19(17)30-20)22-24-16(9-10-29-22)15-6-4-7-18(23(15)31-24)25(26,27)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-11H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/p+1/b;12-9-;
InChIKeyPLDZOZOVTDNUNR-DZTQYQPZSA-O
MW838.00 g/mol
LogP11.99
Rot. Bonds8

About [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine

[(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 171407343) has the molecular formula C38H38F3IrNO3S and a molecular weight of 838.00 g/mol. Its IUPAC name is [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name[(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID171407343
Molecular FormulaC38H38F3IrNO3S
Molecular Weight838.00 g/mol
Exact Mass838.22
IUPAC Name[(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(-c2nccc3c2sc2c(C(F)(F)F)cccc23)[c-]c2oc3ccccc3c12.[H]/[O+]=C(/C=C(\O)C(CC)CC)C(CC)CC.[Ir]
InChIInChI=1S/C25H13F3NOS.C13H24O2.Ir/c1-13-11-14(12-20-21(13)17-5-2-3-8-19(17)30-20)22-24-16(9-10-29-22)15-6-4-7-18(23(15)31-24)25(26,27)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-11H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/p+1/b;12-9-;
InChIKeyPLDZOZOVTDNUNR-DZTQYQPZSA-O
XLogP11.99
TPSA67.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.00
LogP ≤ 511.99
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine (CID 171407343) is [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is Cc1cc(-c2nccc3c2sc2c(C(F)(F)F)cccc23)[c-]c2oc3ccccc3c12.[H]/[O+]=C(/C=C(\O)C(CC)CC)C(CC)CC.[Ir].
What is the InChIKey of [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is PLDZOZOVTDNUNR-DZTQYQPZSA-O. The full InChI is InChI=1S/C25H13F3NOS.C13H24O2.Ir/c1-13-11-14(12-20-21(13)17-5-2-3-8-19(17)30-20)22-24-16(9-10-29-22)15-6-4-7-18(23(15)31-24)25(26,27)28;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-11H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/p+1/b;12-9-;.
What are the key properties of [(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine?
[(Z)-3,7-diethyl-6-hydroxynon-5-en-4-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 838.00 g/mol, XLogP of 11.99, 8 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-ylidene]oxidanium;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 171407343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).