CID 164723023

C41H49F3IrNO3- — CID 164723023

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.Cc1c2c([c-]c3cc(CC(C)C)ccc13)-c1nccc3cc(CC(C)C)cc(c13)O2.[Ir]
InChIInChI=1S/C28H28NO.C13H21F3O2.Ir/c1-16(2)10-19-6-7-23-18(5)28-24(15-22(23)12-19)27-26-21(8-9-29-27)13-20(11-17(3)4)14-25(26)30-28;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h6-9,12-14,16-17H,10-11H2,1-5H3;7,9-10,18H,4-6,8H2,1-3H3;/q-1;;/b;12-7-;
InChIKeyOYLYXCFGNSOXRJ-BGNIYPAZSA-N
MW853.06 g/mol
LogP12.08
Rot. Bonds11

About CID 164723023

CID 164723023 (PubChem CID 164723023) has the molecular formula C41H49F3IrNO3- and a molecular weight of 853.06 g/mol.

Molecular Properties

Compound NameCID 164723023
PubChem CID164723023
Molecular FormulaC41H49F3IrNO3-
Molecular Weight853.06 g/mol
Exact Mass853.33
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.Cc1c2c([c-]c3cc(CC(C)C)ccc13)-c1nccc3cc(CC(C)C)cc(c13)O2.[Ir]
InChIInChI=1S/C28H28NO.C13H21F3O2.Ir/c1-16(2)10-19-6-7-23-18(5)28-24(15-22(23)12-19)27-26-21(8-9-29-27)13-20(11-17(3)4)14-25(26)30-28;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h6-9,12-14,16-17H,10-11H2,1-5H3;7,9-10,18H,4-6,8H2,1-3H3;/q-1;;/b;12-7-;
InChIKeyOYLYXCFGNSOXRJ-BGNIYPAZSA-N
XLogP12.08
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.06
LogP ≤ 512.08
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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Related Compounds

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(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline
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CID 164749005
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-propan-2-ylsilane;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;iridium
CID 155638226
CID 176812392
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CID 176812452
CID 176812452

Frequently Asked Questions

What is the IUPAC name of CID 164723023?
The IUPAC name of CID 164723023 (CID 164723023) is not available.
What is the SMILES notation for CID 164723023?
The canonical SMILES for CID 164723023 is CCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.Cc1c2c([c-]c3cc(CC(C)C)ccc13)-c1nccc3cc(CC(C)C)cc(c13)O2.[Ir].
What is the InChIKey of CID 164723023?
The InChIKey is OYLYXCFGNSOXRJ-BGNIYPAZSA-N. The full InChI is InChI=1S/C28H28NO.C13H21F3O2.Ir/c1-16(2)10-19-6-7-23-18(5)28-24(15-22(23)12-19)27-26-21(8-9-29-27)13-20(11-17(3)4)14-25(26)30-28;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h6-9,12-14,16-17H,10-11H2,1-5H3;7,9-10,18H,4-6,8H2,1-3H3;/q-1;;/b;12-7-;.
What are the key properties of CID 164723023?
CID 164723023 has a molecular weight of 853.06 g/mol, XLogP of 12.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164723023 is sourced from PubChem (CID 164723023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).