CID 164745615

C28H18F4IrN3 — CID 164745615

IUPAC—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.FC(F)(F)c1cc(-c2[c-]cccc2)[n-]n1.[Ir+3]
InChIInChI=1S/C18H13FN.C10H5F3N2.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;11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7;/h3-5,7-10H,1-2H3;1-4,6H;/q-1;-2;+3
InChIKeyOBIUDSQSORVQJR-UHFFFAOYSA-N
MW664.68 g/mol
LogP7.00
Rot. Bonds1

About CID 164745615

CID 164745615 (PubChem CID 164745615) has the molecular formula C28H18F4IrN3 and a molecular weight of 664.68 g/mol.

Molecular Properties

Compound NameCID 164745615
PubChem CID164745615
Molecular FormulaC28H18F4IrN3
Molecular Weight664.68 g/mol
Exact Mass665.11
IUPAC Name—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.FC(F)(F)c1cc(-c2[c-]cccc2)[n-]n1.[Ir+3]
InChIInChI=1S/C18H13FN.C10H5F3N2.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;11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7;/h3-5,7-10H,1-2H3;1-4,6H;/q-1;-2;+3
InChIKeyOBIUDSQSORVQJR-UHFFFAOYSA-N
XLogP7.00
TPSA39.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.68
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 164745615?
The IUPAC name of CID 164745615 (CID 164745615) is not available.
What is the SMILES notation for CID 164745615?
The canonical SMILES for CID 164745615 is CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.FC(F)(F)c1cc(-c2[c-]cccc2)[n-]n1.[Ir+3].
What is the InChIKey of CID 164745615?
The InChIKey is OBIUDSQSORVQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN.C10H5F3N2.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;11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7;/h3-5,7-10H,1-2H3;1-4,6H;/q-1;-2;+3.
What are the key properties of CID 164745615?
CID 164745615 has a molecular weight of 664.68 g/mol, XLogP of 7.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164745615 is sourced from PubChem (CID 164745615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).