CID 58750725

C19H18IrN5 — CID 58750725

IUPAC—
SMILESCN1[CH-]N(c2[c-]cccc2)C=N1.Cn1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C10H9N2.C9H9N3.Ir/c1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-11-8-12(7-10-11)9-5-3-2-4-6-9;/h2*2-5,7-8H,1H3;/q-1;-2;+3
InChIKeyRAAXNDLAMRMWSK-UHFFFAOYSA-N
MW508.61 g/mol
LogP3.19
Rot. Bonds2

About CID 58750725

CID 58750725 (PubChem CID 58750725) has the molecular formula C19H18IrN5 and a molecular weight of 508.61 g/mol.

Molecular Properties

Compound NameCID 58750725
PubChem CID58750725
Molecular FormulaC19H18IrN5
Molecular Weight508.61 g/mol
Exact Mass509.12
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cccc2)C=N1.Cn1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C10H9N2.C9H9N3.Ir/c1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-11-8-12(7-10-11)9-5-3-2-4-6-9;/h2*2-5,7-8H,1H3;/q-1;-2;+3
InChIKeyRAAXNDLAMRMWSK-UHFFFAOYSA-N
XLogP3.19
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 58750725?
The IUPAC name of CID 58750725 (CID 58750725) is not available.
What is the SMILES notation for CID 58750725?
The canonical SMILES for CID 58750725 is CN1[CH-]N(c2[c-]cccc2)C=N1.Cn1ccnc1-c1[c-]cccc1.[Ir+3].
What is the InChIKey of CID 58750725?
The InChIKey is RAAXNDLAMRMWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N2.C9H9N3.Ir/c1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-11-8-12(7-10-11)9-5-3-2-4-6-9;/h2*2-5,7-8H,1H3;/q-1;-2;+3.
What are the key properties of CID 58750725?
CID 58750725 has a molecular weight of 508.61 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58750725 is sourced from PubChem (CID 58750725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).