CID 58517585

C17H17IrN2- — CID 58517585

IUPAC—
SMILESCC1(C)c2cnc3c4[c-]cccc4cc(n23)C1(C)C.[Ir]
InChIInChI=1S/C17H17N2.Ir/c1-16(2)13-9-11-7-5-6-8-12(11)15-18-10-14(19(13)15)17(16,3)4;/h5-7,9-10H,1-4H3;/q-1;
InChIKeyIIFGDRSMBCYDKJ-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.85
Rot. Bonds

About CID 58517585

CID 58517585 (PubChem CID 58517585) has the molecular formula C17H17IrN2- and a molecular weight of 441.55 g/mol.

Molecular Properties

Compound NameCID 58517585
PubChem CID58517585
Molecular FormulaC17H17IrN2-
Molecular Weight441.55 g/mol
Exact Mass442.10
IUPAC Name—
SMILESCC1(C)c2cnc3c4[c-]cccc4cc(n23)C1(C)C.[Ir]
InChIInChI=1S/C17H17N2.Ir/c1-16(2)13-9-11-7-5-6-8-12(11)15-18-10-14(19(13)15)17(16,3)4;/h5-7,9-10H,1-4H3;/q-1;
InChIKeyIIFGDRSMBCYDKJ-UHFFFAOYSA-N
XLogP3.85
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.85
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 58517585?
The IUPAC name of CID 58517585 (CID 58517585) is not available.
What is the SMILES notation for CID 58517585?
The canonical SMILES for CID 58517585 is CC1(C)c2cnc3c4[c-]cccc4cc(n23)C1(C)C.[Ir].
What is the InChIKey of CID 58517585?
The InChIKey is IIFGDRSMBCYDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2.Ir/c1-16(2)13-9-11-7-5-6-8-12(11)15-18-10-14(19(13)15)17(16,3)4;/h5-7,9-10H,1-4H3;/q-1;.
What are the key properties of CID 58517585?
CID 58517585 has a molecular weight of 441.55 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58517585 is sourced from PubChem (CID 58517585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).