CID 167413498

C27H22F5IrN10-5 — CID 167413498

IUPAC—
SMILESCN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.[Ir]
InChIInChI=1S/C14H10F2N4.C13H12F3N6.Ir/c1-8-5-12(19-18-8)14-17-13(7-20(14)2)10-4-3-9(15)6-11(10)16;1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;/h3,5-7H,1-2H3;3-4,6-9H,1-2H3;/q-2;-3;
InChIKeyYWBWTLKAWBQHDF-UHFFFAOYSA-N
MW773.75 g/mol
LogP4.62
Rot. Bonds4

About CID 167413498

CID 167413498 (PubChem CID 167413498) has the molecular formula C27H22F5IrN10-5 and a molecular weight of 773.75 g/mol.

Molecular Properties

Compound NameCID 167413498
PubChem CID167413498
Molecular FormulaC27H22F5IrN10-5
Molecular Weight773.75 g/mol
Exact Mass774.16
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.[Ir]
InChIInChI=1S/C14H10F2N4.C13H12F3N6.Ir/c1-8-5-12(19-18-8)14-17-13(7-20(14)2)10-4-3-9(15)6-11(10)16;1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;/h3,5-7H,1-2H3;3-4,6-9H,1-2H3;/q-2;-3;
InChIKeyYWBWTLKAWBQHDF-UHFFFAOYSA-N
XLogP4.62
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.75
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 167413498?
The IUPAC name of CID 167413498 (CID 167413498) is not available.
What is the SMILES notation for CID 167413498?
The canonical SMILES for CID 167413498 is CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.[Ir].
What is the InChIKey of CID 167413498?
The InChIKey is YWBWTLKAWBQHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N4.C13H12F3N6.Ir/c1-8-5-12(19-18-8)14-17-13(7-20(14)2)10-4-3-9(15)6-11(10)16;1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;/h3,5-7H,1-2H3;3-4,6-9H,1-2H3;/q-2;-3;.
What are the key properties of CID 167413498?
CID 167413498 has a molecular weight of 773.75 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167413498 is sourced from PubChem (CID 167413498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).