CID 167413540

C28H21F8IrN10-5 — CID 167413540

IUPAC—
SMILESCN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1c(C(F)(F)F)n[n-]c1-c1nc(-c2[c-]cc(F)cc2F)cn1C.[Ir]
InChIInChI=1S/C15H9F5N4.C13H12F3N6.Ir/c1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;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;/h3,5-6H,1-2H3;3-4,6-9H,1-2H3;/q-2;-3;
InChIKeyNPANKXREEQQGAZ-UHFFFAOYSA-N
MW841.75 g/mol
LogP5.64
Rot. Bonds4

About CID 167413540

CID 167413540 (PubChem CID 167413540) has the molecular formula C28H21F8IrN10-5 and a molecular weight of 841.75 g/mol.

Molecular Properties

Compound NameCID 167413540
PubChem CID167413540
Molecular FormulaC28H21F8IrN10-5
Molecular Weight841.75 g/mol
Exact Mass842.15
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1c(C(F)(F)F)n[n-]c1-c1nc(-c2[c-]cc(F)cc2F)cn1C.[Ir]
InChIInChI=1S/C15H9F5N4.C13H12F3N6.Ir/c1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;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;/h3,5-6H,1-2H3;3-4,6-9H,1-2H3;/q-2;-3;
InChIKeyNPANKXREEQQGAZ-UHFFFAOYSA-N
XLogP5.64
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.75
LogP ≤ 55.64
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 167413540?
The IUPAC name of CID 167413540 (CID 167413540) is not available.
What is the SMILES notation for CID 167413540?
The canonical SMILES for CID 167413540 is CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1c(C(F)(F)F)n[n-]c1-c1nc(-c2[c-]cc(F)cc2F)cn1C.[Ir].
What is the InChIKey of CID 167413540?
The InChIKey is NPANKXREEQQGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N4.C13H12F3N6.Ir/c1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;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;/h3,5-6H,1-2H3;3-4,6-9H,1-2H3;/q-2;-3;.
What are the key properties of CID 167413540?
CID 167413540 has a molecular weight of 841.75 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167413540 is sourced from PubChem (CID 167413540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).