CID 59358743

C26H16IrN3S- — CID 59358743

IUPAC—
SMILESCc1cc2c3ccc[c-]c3c3ncc(-n4c5ccccc5c5ccccc54)n3c2s1.[Ir]
InChIInChI=1S/C26H16N3S.Ir/c1-16-14-21-17-8-2-3-11-20(17)25-27-15-24(29(25)26(21)30-16)28-22-12-6-4-9-18(22)19-10-5-7-13-23(19)28;/h2-10,12-15H,1H3;/q-1;
InChIKeyMDXLXBJJCNKGBV-UHFFFAOYSA-N
MW594.72 g/mol
LogP6.91
Rot. Bonds1

About CID 59358743

CID 59358743 (PubChem CID 59358743) has the molecular formula C26H16IrN3S- and a molecular weight of 594.72 g/mol.

Molecular Properties

Compound NameCID 59358743
PubChem CID59358743
Molecular FormulaC26H16IrN3S-
Molecular Weight594.72 g/mol
Exact Mass595.07
IUPAC Name—
SMILESCc1cc2c3ccc[c-]c3c3ncc(-n4c5ccccc5c5ccccc54)n3c2s1.[Ir]
InChIInChI=1S/C26H16N3S.Ir/c1-16-14-21-17-8-2-3-11-20(17)25-27-15-24(29(25)26(21)30-16)28-22-12-6-4-9-18(22)19-10-5-7-13-23(19)28;/h2-10,12-15H,1H3;/q-1;
InChIKeyMDXLXBJJCNKGBV-UHFFFAOYSA-N
XLogP6.91
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 59358743?
The IUPAC name of CID 59358743 (CID 59358743) is not available.
What is the SMILES notation for CID 59358743?
The canonical SMILES for CID 59358743 is Cc1cc2c3ccc[c-]c3c3ncc(-n4c5ccccc5c5ccccc54)n3c2s1.[Ir].
What is the InChIKey of CID 59358743?
The InChIKey is MDXLXBJJCNKGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N3S.Ir/c1-16-14-21-17-8-2-3-11-20(17)25-27-15-24(29(25)26(21)30-16)28-22-12-6-4-9-18(22)19-10-5-7-13-23(19)28;/h2-10,12-15H,1H3;/q-1;.
What are the key properties of CID 59358743?
CID 59358743 has a molecular weight of 594.72 g/mol, XLogP of 6.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358743 is sourced from PubChem (CID 59358743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).