CID 153428174

C26H18F3IrN9-2 — CID 153428174

IUPAC—
SMILESCc1c(C)n(C)c2cc(-c3nnn[n-]3)ncc12.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.[Ir]
InChIInChI=1S/C15H7F3N3.C11H11N6.Ir/c16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-6-7(2)17(3)10-4-9(12-5-8(6)10)11-13-15-16-14-11;/h1-4,6-8H;4-5H,1-3H3;/q2*-1;
InChIKeyIYGIFCLNGRBRCQ-UHFFFAOYSA-N
MW705.70 g/mol
LogP4.85
Rot. Bonds1

About CID 153428174

CID 153428174 (PubChem CID 153428174) has the molecular formula C26H18F3IrN9-2 and a molecular weight of 705.70 g/mol.

Molecular Properties

Compound NameCID 153428174
PubChem CID153428174
Molecular FormulaC26H18F3IrN9-2
Molecular Weight705.70 g/mol
Exact Mass706.13
IUPAC Name—
SMILESCc1c(C)n(C)c2cc(-c3nnn[n-]3)ncc12.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.[Ir]
InChIInChI=1S/C15H7F3N3.C11H11N6.Ir/c16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-6-7(2)17(3)10-4-9(12-5-8(6)10)11-13-15-16-14-11;/h1-4,6-8H;4-5H,1-3H3;/q2*-1;
InChIKeyIYGIFCLNGRBRCQ-UHFFFAOYSA-N
XLogP4.85
TPSA100.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.70
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 153428174?
The IUPAC name of CID 153428174 (CID 153428174) is not available.
What is the SMILES notation for CID 153428174?
The canonical SMILES for CID 153428174 is Cc1c(C)n(C)c2cc(-c3nnn[n-]3)ncc12.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.[Ir].
What is the InChIKey of CID 153428174?
The InChIKey is IYGIFCLNGRBRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3N3.C11H11N6.Ir/c16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-6-7(2)17(3)10-4-9(12-5-8(6)10)11-13-15-16-14-11;/h1-4,6-8H;4-5H,1-3H3;/q2*-1;.
What are the key properties of CID 153428174?
CID 153428174 has a molecular weight of 705.70 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153428174 is sourced from PubChem (CID 153428174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).