CID 59358388

C34H24IrN3O- — CID 59358388

IUPAC—
SMILESCC(C)(c1ccc2c(c1)c1c(-c3ccccc3)o[c-]c1c1nccn21)n1c2ccccc2c2ccccc21.[Ir]
InChIInChI=1S/C34H24N3O.Ir/c1-34(2,37-29-14-8-6-12-24(29)25-13-7-9-15-30(25)37)23-16-17-28-26(20-23)31-27(33-35-18-19-36(28)33)21-38-32(31)22-10-4-3-5-11-22;/h3-20H,1-2H3;/q-1;
InChIKeyHLIRYFDFAXKTBD-UHFFFAOYSA-N
MW682.80 g/mol
LogP8.59
Rot. Bonds3

About CID 59358388

CID 59358388 (PubChem CID 59358388) has the molecular formula C34H24IrN3O- and a molecular weight of 682.80 g/mol.

Molecular Properties

Compound NameCID 59358388
PubChem CID59358388
Molecular FormulaC34H24IrN3O-
Molecular Weight682.80 g/mol
Exact Mass683.16
IUPAC Name—
SMILESCC(C)(c1ccc2c(c1)c1c(-c3ccccc3)o[c-]c1c1nccn21)n1c2ccccc2c2ccccc21.[Ir]
InChIInChI=1S/C34H24N3O.Ir/c1-34(2,37-29-14-8-6-12-24(29)25-13-7-9-15-30(25)37)23-16-17-28-26(20-23)31-27(33-35-18-19-36(28)33)21-38-32(31)22-10-4-3-5-11-22;/h3-20H,1-2H3;/q-1;
InChIKeyHLIRYFDFAXKTBD-UHFFFAOYSA-N
XLogP8.59
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.80
LogP ≤ 58.59
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 59358388?
The IUPAC name of CID 59358388 (CID 59358388) is not available.
What is the SMILES notation for CID 59358388?
The canonical SMILES for CID 59358388 is CC(C)(c1ccc2c(c1)c1c(-c3ccccc3)o[c-]c1c1nccn21)n1c2ccccc2c2ccccc21.[Ir].
What is the InChIKey of CID 59358388?
The InChIKey is HLIRYFDFAXKTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N3O.Ir/c1-34(2,37-29-14-8-6-12-24(29)25-13-7-9-15-30(25)37)23-16-17-28-26(20-23)31-27(33-35-18-19-36(28)33)21-38-32(31)22-10-4-3-5-11-22;/h3-20H,1-2H3;/q-1;.
What are the key properties of CID 59358388?
CID 59358388 has a molecular weight of 682.80 g/mol, XLogP of 8.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358388 is sourced from PubChem (CID 59358388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).