CID 58240034

C27H18F4IrN4-2 — CID 58240034

IUPAC—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C18H13FN.C9H5F3N3.Ir/c1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h3-5,7-10H,1-2H3;1-5H;/q2*-1;
InChIKeyOGBQOHXSGKNXFL-UHFFFAOYSA-N
MW666.68 g/mol
LogP6.60
Rot. Bonds1

About CID 58240034

CID 58240034 (PubChem CID 58240034) has the molecular formula C27H18F4IrN4-2 and a molecular weight of 666.68 g/mol.

Molecular Properties

Compound NameCID 58240034
PubChem CID58240034
Molecular FormulaC27H18F4IrN4-2
Molecular Weight666.68 g/mol
Exact Mass667.11
IUPAC Name—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C18H13FN.C9H5F3N3.Ir/c1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h3-5,7-10H,1-2H3;1-5H;/q2*-1;
InChIKeyOGBQOHXSGKNXFL-UHFFFAOYSA-N
XLogP6.60
TPSA52.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 58240034?
The IUPAC name of CID 58240034 (CID 58240034) is not available.
What is the SMILES notation for CID 58240034?
The canonical SMILES for CID 58240034 is CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].
What is the InChIKey of CID 58240034?
The InChIKey is OGBQOHXSGKNXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN.C9H5F3N3.Ir/c1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h3-5,7-10H,1-2H3;1-5H;/q2*-1;.
What are the key properties of CID 58240034?
CID 58240034 has a molecular weight of 666.68 g/mol, XLogP of 6.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58240034 is sourced from PubChem (CID 58240034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).