CID 59358726

C32H17F3IrN3O- — CID 59358726

IUPAC—
SMILESFC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c(n4)c4[c-]cccc4c4ccoc45)cc3)ccc21.[Ir]
InChIInChI=1S/C32H17F3N3O.Ir/c33-32(34,35)38-28-8-4-3-6-23(28)26-17-21(13-14-29(26)38)19-9-11-20(12-10-19)27-18-37-30(36-27)24-7-2-1-5-22(24)25-15-16-39-31(25)37;/h1-6,8-18H;/q-1;
InChIKeyRRWZWRFOFVIKEI-UHFFFAOYSA-N
MW708.72 g/mol
LogP8.95
Rot. Bonds2

About CID 59358726

CID 59358726 (PubChem CID 59358726) has the molecular formula C32H17F3IrN3O- and a molecular weight of 708.72 g/mol.

Molecular Properties

Compound NameCID 59358726
PubChem CID59358726
Molecular FormulaC32H17F3IrN3O-
Molecular Weight708.72 g/mol
Exact Mass709.10
IUPAC Name—
SMILESFC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c(n4)c4[c-]cccc4c4ccoc45)cc3)ccc21.[Ir]
InChIInChI=1S/C32H17F3N3O.Ir/c33-32(34,35)38-28-8-4-3-6-23(28)26-17-21(13-14-29(26)38)19-9-11-20(12-10-19)27-18-37-30(36-27)24-7-2-1-5-22(24)25-15-16-39-31(25)37;/h1-6,8-18H;/q-1;
InChIKeyRRWZWRFOFVIKEI-UHFFFAOYSA-N
XLogP8.95
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.72
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59358726?
The IUPAC name of CID 59358726 (CID 59358726) is not available.
What is the SMILES notation for CID 59358726?
The canonical SMILES for CID 59358726 is FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cn5c(n4)c4[c-]cccc4c4ccoc45)cc3)ccc21.[Ir].
What is the InChIKey of CID 59358726?
The InChIKey is RRWZWRFOFVIKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17F3N3O.Ir/c33-32(34,35)38-28-8-4-3-6-23(28)26-17-21(13-14-29(26)38)19-9-11-20(12-10-19)27-18-37-30(36-27)24-7-2-1-5-22(24)25-15-16-39-31(25)37;/h1-6,8-18H;/q-1;.
What are the key properties of CID 59358726?
CID 59358726 has a molecular weight of 708.72 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358726 is sourced from PubChem (CID 59358726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).