CID 59358689

C31H20IrN3S- — CID 59358689

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3c[c-]c4c(c3)c3c5ccccc5sc3n3ccnc43)ccc21.[Ir]
InChIInChI=1S/C31H20N3S.Ir/c1-2-33-26-9-5-3-7-21(26)24-17-20(12-14-27(24)33)19-11-13-22-25(18-19)29-23-8-4-6-10-28(23)35-31(29)34-16-15-32-30(22)34;/h3-12,14-18H,2H2,1H3;/q-1;
InChIKeyWZCBOOFPQKJGDA-UHFFFAOYSA-N
MW658.81 g/mol
LogP8.45
Rot. Bonds2

About CID 59358689

CID 59358689 (PubChem CID 59358689) has the molecular formula C31H20IrN3S- and a molecular weight of 658.81 g/mol.

Molecular Properties

Compound NameCID 59358689
PubChem CID59358689
Molecular FormulaC31H20IrN3S-
Molecular Weight658.81 g/mol
Exact Mass659.10
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3c[c-]c4c(c3)c3c5ccccc5sc3n3ccnc43)ccc21.[Ir]
InChIInChI=1S/C31H20N3S.Ir/c1-2-33-26-9-5-3-7-21(26)24-17-20(12-14-27(24)33)19-11-13-22-25(18-19)29-23-8-4-6-10-28(23)35-31(29)34-16-15-32-30(22)34;/h3-12,14-18H,2H2,1H3;/q-1;
InChIKeyWZCBOOFPQKJGDA-UHFFFAOYSA-N
XLogP8.45
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 58.45
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 59358689?
The IUPAC name of CID 59358689 (CID 59358689) is not available.
What is the SMILES notation for CID 59358689?
The canonical SMILES for CID 59358689 is CCn1c2ccccc2c2cc(-c3c[c-]c4c(c3)c3c5ccccc5sc3n3ccnc43)ccc21.[Ir].
What is the InChIKey of CID 59358689?
The InChIKey is WZCBOOFPQKJGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N3S.Ir/c1-2-33-26-9-5-3-7-21(26)24-17-20(12-14-27(24)33)19-11-13-22-25(18-19)29-23-8-4-6-10-28(23)35-31(29)34-16-15-32-30(22)34;/h3-12,14-18H,2H2,1H3;/q-1;.
What are the key properties of CID 59358689?
CID 59358689 has a molecular weight of 658.81 g/mol, XLogP of 8.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358689 is sourced from PubChem (CID 59358689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).