CID 154612644

C19H12F4IrN- — CID 154612644

IUPAC—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3c(C(F)(F)F)ccc1c23.[Ir]
InChIInChI=1S/C19H12F4N.Ir/c1-18(2)13-7-6-12(19(21,22)23)10-8-9-24-17(15(10)13)11-4-3-5-14(20)16(11)18;/h3,5-9H,1-2H3;/q-1;
InChIKeyZAXGICRMBZOLDM-UHFFFAOYSA-N
MW522.52 g/mol
LogP5.50
Rot. Bonds

About CID 154612644

CID 154612644 (PubChem CID 154612644) has the molecular formula C19H12F4IrN- and a molecular weight of 522.52 g/mol.

Molecular Properties

Compound NameCID 154612644
PubChem CID154612644
Molecular FormulaC19H12F4IrN-
Molecular Weight522.52 g/mol
Exact Mass523.05
IUPAC Name—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3c(C(F)(F)F)ccc1c23.[Ir]
InChIInChI=1S/C19H12F4N.Ir/c1-18(2)13-7-6-12(19(21,22)23)10-8-9-24-17(15(10)13)11-4-3-5-14(20)16(11)18;/h3,5-9H,1-2H3;/q-1;
InChIKeyZAXGICRMBZOLDM-UHFFFAOYSA-N
XLogP5.50
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 154612644?
The IUPAC name of CID 154612644 (CID 154612644) is not available.
What is the SMILES notation for CID 154612644?
The canonical SMILES for CID 154612644 is CC1(C)c2c([c-]ccc2F)-c2nccc3c(C(F)(F)F)ccc1c23.[Ir].
What is the InChIKey of CID 154612644?
The InChIKey is ZAXGICRMBZOLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N.Ir/c1-18(2)13-7-6-12(19(21,22)23)10-8-9-24-17(15(10)13)11-4-3-5-14(20)16(11)18;/h3,5-9H,1-2H3;/q-1;.
What are the key properties of CID 154612644?
CID 154612644 has a molecular weight of 522.52 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154612644 is sourced from PubChem (CID 154612644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).