CID 153466574

C37H41F3IrNO2- — CID 153466574

IUPAC—
SMILESCC(C)(Cc1cc2ccnc3c4[c-]ccc5cccc(c(c1)c23)c54)C(F)(F)F.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C24H17F3N.C13H24O2.Ir/c1-23(2,24(25,26)27)13-14-11-16-9-10-28-22-18-8-4-6-15-5-3-7-17(20(15)18)19(12-14)21(16)22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-7,9-12H,13H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRSRMPDAGPQKWJJ-DZTQYQPZSA-N
MW780.95 g/mol
LogP10.93
Rot. Bonds9

About CID 153466574

CID 153466574 (PubChem CID 153466574) has the molecular formula C37H41F3IrNO2- and a molecular weight of 780.95 g/mol.

Molecular Properties

Compound NameCID 153466574
PubChem CID153466574
Molecular FormulaC37H41F3IrNO2-
Molecular Weight780.95 g/mol
Exact Mass781.27
IUPAC Name—
SMILESCC(C)(Cc1cc2ccnc3c4[c-]ccc5cccc(c(c1)c23)c54)C(F)(F)F.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C24H17F3N.C13H24O2.Ir/c1-23(2,24(25,26)27)13-14-11-16-9-10-28-22-18-8-4-6-15-5-3-7-17(20(15)18)19(12-14)21(16)22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-7,9-12H,13H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRSRMPDAGPQKWJJ-DZTQYQPZSA-N
XLogP10.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 510.93
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 153466574?
The IUPAC name of CID 153466574 (CID 153466574) is not available.
What is the SMILES notation for CID 153466574?
The canonical SMILES for CID 153466574 is CC(C)(Cc1cc2ccnc3c4[c-]ccc5cccc(c(c1)c23)c54)C(F)(F)F.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 153466574?
The InChIKey is RSRMPDAGPQKWJJ-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H17F3N.C13H24O2.Ir/c1-23(2,24(25,26)27)13-14-11-16-9-10-28-22-18-8-4-6-15-5-3-7-17(20(15)18)19(12-14)21(16)22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-7,9-12H,13H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 153466574?
CID 153466574 has a molecular weight of 780.95 g/mol, XLogP of 10.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153466574 is sourced from PubChem (CID 153466574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).