CID 153483319

C36H26IrN5 — CID 153483319

IUPAC—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[c-]1cnc2n1C1N=CC=CC1c1c-2c2ccccc2c2ccccc12
InChIInChI=1S/C22H14N3.C14H12N2.Ir/c1-3-8-16-14(6-1)15-7-2-4-9-17(15)20-19(16)18-10-5-11-23-21(18)25-13-12-24-22(20)25;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h1-12,18,21H;2-7,9-11H,1H3;/q-1;-2;+3
InChIKeySTOZENNZEZZORJ-UHFFFAOYSA-N
MW720.86 g/mol
LogP8.08
Rot. Bonds1

About CID 153483319

CID 153483319 (PubChem CID 153483319) has the molecular formula C36H26IrN5 and a molecular weight of 720.86 g/mol.

Molecular Properties

Compound NameCID 153483319
PubChem CID153483319
Molecular FormulaC36H26IrN5
Molecular Weight720.86 g/mol
Exact Mass721.18
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[c-]1cnc2n1C1N=CC=CC1c1c-2c2ccccc2c2ccccc12
InChIInChI=1S/C22H14N3.C14H12N2.Ir/c1-3-8-16-14(6-1)15-7-2-4-9-17(15)20-19(16)18-10-5-11-23-21(18)25-13-12-24-22(20)25;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h1-12,18,21H;2-7,9-11H,1H3;/q-1;-2;+3
InChIKeySTOZENNZEZZORJ-UHFFFAOYSA-N
XLogP8.08
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 153483319?
The IUPAC name of CID 153483319 (CID 153483319) is not available.
What is the SMILES notation for CID 153483319?
The canonical SMILES for CID 153483319 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[c-]1cnc2n1C1N=CC=CC1c1c-2c2ccccc2c2ccccc12.
What is the InChIKey of CID 153483319?
The InChIKey is STOZENNZEZZORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N3.C14H12N2.Ir/c1-3-8-16-14(6-1)15-7-2-4-9-17(15)20-19(16)18-10-5-11-23-21(18)25-13-12-24-22(20)25;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h1-12,18,21H;2-7,9-11H,1H3;/q-1;-2;+3.
What are the key properties of CID 153483319?
CID 153483319 has a molecular weight of 720.86 g/mol, XLogP of 8.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153483319 is sourced from PubChem (CID 153483319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).