CID 58517794

C15H11IrN2- — CID 58517794

IUPAC—
SMILESCc1c(C)c2cn3ccnc3c3[c-]ccc1c23.[Ir]
InChIInChI=1S/C15H11N2.Ir/c1-9-10(2)13-8-17-7-6-16-15(17)12-5-3-4-11(9)14(12)13;/h3-4,6-8H,1-2H3;/q-1;
InChIKeyITVQHYLRJLCSCQ-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.49
Rot. Bonds

About CID 58517794

CID 58517794 (PubChem CID 58517794) has the molecular formula C15H11IrN2- and a molecular weight of 411.48 g/mol.

Molecular Properties

Compound NameCID 58517794
PubChem CID58517794
Molecular FormulaC15H11IrN2-
Molecular Weight411.48 g/mol
Exact Mass412.06
IUPAC Name—
SMILESCc1c(C)c2cn3ccnc3c3[c-]ccc1c23.[Ir]
InChIInChI=1S/C15H11N2.Ir/c1-9-10(2)13-8-17-7-6-16-15(17)12-5-3-4-11(9)14(12)13;/h3-4,6-8H,1-2H3;/q-1;
InChIKeyITVQHYLRJLCSCQ-UHFFFAOYSA-N
XLogP3.49
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 58517794?
The IUPAC name of CID 58517794 (CID 58517794) is not available.
What is the SMILES notation for CID 58517794?
The canonical SMILES for CID 58517794 is Cc1c(C)c2cn3ccnc3c3[c-]ccc1c23.[Ir].
What is the InChIKey of CID 58517794?
The InChIKey is ITVQHYLRJLCSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N2.Ir/c1-9-10(2)13-8-17-7-6-16-15(17)12-5-3-4-11(9)14(12)13;/h3-4,6-8H,1-2H3;/q-1;.
What are the key properties of CID 58517794?
CID 58517794 has a molecular weight of 411.48 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58517794 is sourced from PubChem (CID 58517794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).