CID 59522746

C28H17F3IrN2-2 — CID 59522746

IUPAC—
SMILESCc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H9F3N.C11H8N.Ir/c1-9-13(18)6-5-11-15(9)17(19,20)12-4-2-3-10-7-8-21-16(11)14(10)12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-4,6-8H,1H3;1-6,8-9H;/q2*-1;
InChIKeyUXUWBUIOYGHZER-UHFFFAOYSA-N
MW630.67 g/mol
LogP7.15
Rot. Bonds1

About CID 59522746

CID 59522746 (PubChem CID 59522746) has the molecular formula C28H17F3IrN2-2 and a molecular weight of 630.67 g/mol.

Molecular Properties

Compound NameCID 59522746
PubChem CID59522746
Molecular FormulaC28H17F3IrN2-2
Molecular Weight630.67 g/mol
Exact Mass631.10
IUPAC Name—
SMILESCc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H9F3N.C11H8N.Ir/c1-9-13(18)6-5-11-15(9)17(19,20)12-4-2-3-10-7-8-21-16(11)14(10)12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-4,6-8H,1H3;1-6,8-9H;/q2*-1;
InChIKeyUXUWBUIOYGHZER-UHFFFAOYSA-N
XLogP7.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 57.15
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 59522746?
The IUPAC name of CID 59522746 (CID 59522746) is not available.
What is the SMILES notation for CID 59522746?
The canonical SMILES for CID 59522746 is Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 59522746?
The InChIKey is UXUWBUIOYGHZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N.C11H8N.Ir/c1-9-13(18)6-5-11-15(9)17(19,20)12-4-2-3-10-7-8-21-16(11)14(10)12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-4,6-8H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 59522746?
CID 59522746 has a molecular weight of 630.67 g/mol, XLogP of 7.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59522746 is sourced from PubChem (CID 59522746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).