CID 153483359

C28H21IrN5+ — CID 153483359

IUPAC—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.[C-]1=c2ccccc2=[N+]2c3ccncc3-c3cccnc3C12.[Ir+3]
InChIInChI=1S/C18H11N3.C10H10N2.Ir/c1-2-6-15-12(4-1)10-17-18-13(5-3-8-20-18)14-11-19-9-7-16(14)21(15)17;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-9,11,17H;2-5,7-9H,1H3;/q;-2;+3
InChIKeyMMUYNTQBXYXJCG-UHFFFAOYSA-N
MW619.73 g/mol
LogP3.52
Rot. Bonds1

About CID 153483359

CID 153483359 (PubChem CID 153483359) has the molecular formula C28H21IrN5+ and a molecular weight of 619.73 g/mol.

Molecular Properties

Compound NameCID 153483359
PubChem CID153483359
Molecular FormulaC28H21IrN5+
Molecular Weight619.73 g/mol
Exact Mass620.14
IUPAC Name—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.[C-]1=c2ccccc2=[N+]2c3ccncc3-c3cccnc3C12.[Ir+3]
InChIInChI=1S/C18H11N3.C10H10N2.Ir/c1-2-6-15-12(4-1)10-17-18-13(5-3-8-20-18)14-11-19-9-7-16(14)21(15)17;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-9,11,17H;2-5,7-9H,1H3;/q;-2;+3
InChIKeyMMUYNTQBXYXJCG-UHFFFAOYSA-N
XLogP3.52
TPSA35.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.73
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153483359?
The IUPAC name of CID 153483359 (CID 153483359) is not available.
What is the SMILES notation for CID 153483359?
The canonical SMILES for CID 153483359 is CN1C=CN(c2[c-]cccc2)[CH-]1.[C-]1=c2ccccc2=[N+]2c3ccncc3-c3cccnc3C12.[Ir+3].
What is the InChIKey of CID 153483359?
The InChIKey is MMUYNTQBXYXJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3.C10H10N2.Ir/c1-2-6-15-12(4-1)10-17-18-13(5-3-8-20-18)14-11-19-9-7-16(14)21(15)17;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-9,11,17H;2-5,7-9H,1H3;/q;-2;+3.
What are the key properties of CID 153483359?
CID 153483359 has a molecular weight of 619.73 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153483359 is sourced from PubChem (CID 153483359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).