CID 153466579

C38H43F3IrNO2- — CID 153466579

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c2c3nccc4cc(CC(C)(C)C(F)(F)F)cc(c5cccc(c1)c25)c43.[Ir]
InChIInChI=1S/C25H19F3N.C13H24O2.Ir/c1-14-9-16-5-4-6-18-19-12-15(13-24(2,3)25(26,27)28)11-17-7-8-29-23(22(17)19)20(10-14)21(16)18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-12H,13H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyDRDCKWZQWVHAEW-DZTQYQPZSA-N
MW794.98 g/mol
LogP11.24
Rot. Bonds9

About CID 153466579

CID 153466579 (PubChem CID 153466579) has the molecular formula C38H43F3IrNO2- and a molecular weight of 794.98 g/mol.

Molecular Properties

Compound NameCID 153466579
PubChem CID153466579
Molecular FormulaC38H43F3IrNO2-
Molecular Weight794.98 g/mol
Exact Mass795.29
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c2c3nccc4cc(CC(C)(C)C(F)(F)F)cc(c5cccc(c1)c25)c43.[Ir]
InChIInChI=1S/C25H19F3N.C13H24O2.Ir/c1-14-9-16-5-4-6-18-19-12-15(13-24(2,3)25(26,27)28)11-17-7-8-29-23(22(17)19)20(10-14)21(16)18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-12H,13H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyDRDCKWZQWVHAEW-DZTQYQPZSA-N
XLogP11.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.98
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153466579?
The IUPAC name of CID 153466579 (CID 153466579) is not available.
What is the SMILES notation for CID 153466579?
The canonical SMILES for CID 153466579 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c2c3nccc4cc(CC(C)(C)C(F)(F)F)cc(c5cccc(c1)c25)c43.[Ir].
What is the InChIKey of CID 153466579?
The InChIKey is DRDCKWZQWVHAEW-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H19F3N.C13H24O2.Ir/c1-14-9-16-5-4-6-18-19-12-15(13-24(2,3)25(26,27)28)11-17-7-8-29-23(22(17)19)20(10-14)21(16)18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-12H,13H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 153466579?
CID 153466579 has a molecular weight of 794.98 g/mol, XLogP of 11.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153466579 is sourced from PubChem (CID 153466579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).