CID 102052040

C28H16F4IrN3O2- — CID 102052040

IUPAC—
SMILESF[C]1C=C(F)C=C=C1c1ccccn1.F[C]1C=C(F)C=C=C1c1ccccn1.O=C([O-])c1ccccn1.[Ir]
InChIInChI=1S/2C11H6F2N.C6H5NO2.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h2*1-4,6-7H;1-4H,(H,8,9);/p-1
InChIKeyZAKXKYIHZOMFGW-UHFFFAOYSA-M
MW694.66 g/mol
LogP5.42
Rot. Bonds3

About CID 102052040

CID 102052040 (PubChem CID 102052040) has the molecular formula C28H16F4IrN3O2- and a molecular weight of 694.66 g/mol.

Molecular Properties

Compound NameCID 102052040
PubChem CID102052040
Molecular FormulaC28H16F4IrN3O2-
Molecular Weight694.66 g/mol
Exact Mass695.08
IUPAC Name—
SMILESF[C]1C=C(F)C=C=C1c1ccccn1.F[C]1C=C(F)C=C=C1c1ccccn1.O=C([O-])c1ccccn1.[Ir]
InChIInChI=1S/2C11H6F2N.C6H5NO2.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h2*1-4,6-7H;1-4H,(H,8,9);/p-1
InChIKeyZAKXKYIHZOMFGW-UHFFFAOYSA-M
XLogP5.42
TPSA78.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.66
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 102052040?
The IUPAC name of CID 102052040 (CID 102052040) is not available.
What is the SMILES notation for CID 102052040?
The canonical SMILES for CID 102052040 is F[C]1C=C(F)C=C=C1c1ccccn1.F[C]1C=C(F)C=C=C1c1ccccn1.O=C([O-])c1ccccn1.[Ir].
What is the InChIKey of CID 102052040?
The InChIKey is ZAKXKYIHZOMFGW-UHFFFAOYSA-M. The full InChI is InChI=1S/2C11H6F2N.C6H5NO2.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h2*1-4,6-7H;1-4H,(H,8,9);/p-1.
What are the key properties of CID 102052040?
CID 102052040 has a molecular weight of 694.66 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102052040 is sourced from PubChem (CID 102052040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).