CID 166496862

C39H45F3IrNO3- — CID 166496862

IUPAC—
SMILESCCC(CC(F)(F)F)C(=O)/C(C)=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(c(C)c2c1)Oc1cc(CC(C)C)cc2ccnc-3c12.[Ir]
InChIInChI=1S/C25H22NO.C14H23F3O2.Ir/c1-14(2)9-17-11-19-7-8-26-24-21-13-18-6-5-15(3)10-20(18)16(4)25(21)27-22(12-17)23(19)24;1-5-10(6-2)12(18)9(4)13(19)11(7-3)8-14(15,16)17;/h5-8,10-12,14H,9H2,1-4H3;10-11,18H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyZKLMMUQNIGVKJV-DZTQYQPZSA-N
MW825.00 g/mol
LogP11.58
Rot. Bonds9

About CID 166496862

CID 166496862 (PubChem CID 166496862) has the molecular formula C39H45F3IrNO3- and a molecular weight of 825.00 g/mol.

Molecular Properties

Compound NameCID 166496862
PubChem CID166496862
Molecular FormulaC39H45F3IrNO3-
Molecular Weight825.00 g/mol
Exact Mass825.30
IUPAC Name—
SMILESCCC(CC(F)(F)F)C(=O)/C(C)=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(c(C)c2c1)Oc1cc(CC(C)C)cc2ccnc-3c12.[Ir]
InChIInChI=1S/C25H22NO.C14H23F3O2.Ir/c1-14(2)9-17-11-19-7-8-26-24-21-13-18-6-5-15(3)10-20(18)16(4)25(21)27-22(12-17)23(19)24;1-5-10(6-2)12(18)9(4)13(19)11(7-3)8-14(15,16)17;/h5-8,10-12,14H,9H2,1-4H3;10-11,18H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyZKLMMUQNIGVKJV-DZTQYQPZSA-N
XLogP11.58
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.00
LogP ≤ 511.58
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 CID 166496862?
The IUPAC name of CID 166496862 (CID 166496862) is not available.
What is the SMILES notation for CID 166496862?
The canonical SMILES for CID 166496862 is CCC(CC(F)(F)F)C(=O)/C(C)=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(c(C)c2c1)Oc1cc(CC(C)C)cc2ccnc-3c12.[Ir].
What is the InChIKey of CID 166496862?
The InChIKey is ZKLMMUQNIGVKJV-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H22NO.C14H23F3O2.Ir/c1-14(2)9-17-11-19-7-8-26-24-21-13-18-6-5-15(3)10-20(18)16(4)25(21)27-22(12-17)23(19)24;1-5-10(6-2)12(18)9(4)13(19)11(7-3)8-14(15,16)17;/h5-8,10-12,14H,9H2,1-4H3;10-11,18H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 166496862?
CID 166496862 has a molecular weight of 825.00 g/mol, XLogP of 11.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166496862 is sourced from PubChem (CID 166496862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).