bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane

C65H84F2IrN2O2-2 — CID 161460644

IUPACbis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane
SMILESC.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCC3)cc2c1[2H].[Ir]
InChIInChI=1S/2C25H28N.C14H24F2O2.CH4.Ir/c2*1-17-13-21(16-22(14-17)25(2,3)4)24-23-10-9-19(18-7-5-6-8-18)15-20(23)11-12-26-24;1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;;/h2*9-12,14-16,18H,5-8H2,1-4H3;8,10-11,18H,5-7,9H2,1-4H3;1H4;/q2*-1;;;/i2*11D,12D;;;
InChIKeyIDVWUHNSXQYAFJ-BFZNMCOFSA-N
MW1159.64 g/mol
LogP19.07
Rot. Bonds12

About bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane

bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane (PubChem CID 161460644) has the molecular formula C65H84F2IrN2O2-2 and a molecular weight of 1159.64 g/mol. Its IUPAC name is bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane.

Molecular Properties

Compound Namebis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane
PubChem CID161460644
Molecular FormulaC65H84F2IrN2O2-2
Molecular Weight1159.64 g/mol
Exact Mass1159.64
IUPAC Namebis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane
SMILESC.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCC3)cc2c1[2H].[Ir]
InChIInChI=1S/2C25H28N.C14H24F2O2.CH4.Ir/c2*1-17-13-21(16-22(14-17)25(2,3)4)24-23-10-9-19(18-7-5-6-8-18)15-20(23)11-12-26-24;1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;;/h2*9-12,14-16,18H,5-8H2,1-4H3;8,10-11,18H,5-7,9H2,1-4H3;1H4;/q2*-1;;;/i2*11D,12D;;;
InChIKeyIDVWUHNSXQYAFJ-BFZNMCOFSA-N
XLogP19.07
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.64
LogP ≤ 519.07
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'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane?
The IUPAC name of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane (CID 161460644) is bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane.
What is the SMILES notation for bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane?
The canonical SMILES for bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane is C.CCC(CC)C(=O)C=C(O)C(CC)CC(C)(F)F.[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCC3)cc2c1[2H].[2H]c1nc(-c2[c-]c(C)cc(C(C)(C)C)c2)c2ccc(C3CCCC3)cc2c1[2H].[Ir].
What is the InChIKey of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane?
The InChIKey is IDVWUHNSXQYAFJ-BFZNMCOFSA-N. The full InChI is InChI=1S/2C25H28N.C14H24F2O2.CH4.Ir/c2*1-17-13-21(16-22(14-17)25(2,3)4)24-23-10-9-19(18-7-5-6-8-18)15-20(23)11-12-26-24;1-5-10(6-2)12(17)8-13(18)11(7-3)9-14(4,15)16;;/h2*9-12,14-16,18H,5-8H2,1-4H3;8,10-11,18H,5-7,9H2,1-4H3;1H4;/q2*-1;;;/i2*11D,12D;;;.
What are the key properties of bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane?
bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane has a molecular weight of 1159.64 g/mol, XLogP of 19.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclopentyl-3,4-dideuterioisoquinoline);3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium;methane is sourced from PubChem (CID 161460644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).