CID 58162444

C16H12IrN3- — CID 58162444

IUPAC—
SMILESCc1cn2c3cccc(C)c3c3ncc[c-]c3c2n1.[Ir]
InChIInChI=1S/C16H12N3.Ir/c1-10-5-3-7-13-14(10)15-12(6-4-8-17-15)16-18-11(2)9-19(13)16;/h3-5,7-9H,1-2H3;/q-1;
InChIKeyUFPBIRGTUPNKDZ-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.45
Rot. Bonds

About CID 58162444

CID 58162444 (PubChem CID 58162444) has the molecular formula C16H12IrN3- and a molecular weight of 438.51 g/mol.

Molecular Properties

Compound NameCID 58162444
PubChem CID58162444
Molecular FormulaC16H12IrN3-
Molecular Weight438.51 g/mol
Exact Mass439.07
IUPAC Name—
SMILESCc1cn2c3cccc(C)c3c3ncc[c-]c3c2n1.[Ir]
InChIInChI=1S/C16H12N3.Ir/c1-10-5-3-7-13-14(10)15-12(6-4-8-17-15)16-18-11(2)9-19(13)16;/h3-5,7-9H,1-2H3;/q-1;
InChIKeyUFPBIRGTUPNKDZ-UHFFFAOYSA-N
XLogP3.45
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of CID 58162444?
The IUPAC name of CID 58162444 (CID 58162444) is not available.
What is the SMILES notation for CID 58162444?
The canonical SMILES for CID 58162444 is Cc1cn2c3cccc(C)c3c3ncc[c-]c3c2n1.[Ir].
What is the InChIKey of CID 58162444?
The InChIKey is UFPBIRGTUPNKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N3.Ir/c1-10-5-3-7-13-14(10)15-12(6-4-8-17-15)16-18-11(2)9-19(13)16;/h3-5,7-9H,1-2H3;/q-1;.
What are the key properties of CID 58162444?
CID 58162444 has a molecular weight of 438.51 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58162444 is sourced from PubChem (CID 58162444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).