CID 59358234

C27H18IrN3S- — CID 59358234

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cc4c5ccc[c-]c5c5nccn5c4s3)ccc21.[Ir]
InChIInChI=1S/C27H18N3S.Ir/c1-2-29-23-10-6-5-8-19(23)21-15-17(11-12-24(21)29)25-16-22-18-7-3-4-9-20(18)26-28-13-14-30(26)27(22)31-25;/h3-8,10-16H,2H2,1H3;/q-1;
InChIKeyLXAHWERBNVXCCB-UHFFFAOYSA-N
MW608.75 g/mol
LogP7.29
Rot. Bonds2

About CID 59358234

CID 59358234 (PubChem CID 59358234) has the molecular formula C27H18IrN3S- and a molecular weight of 608.75 g/mol.

Molecular Properties

Compound NameCID 59358234
PubChem CID59358234
Molecular FormulaC27H18IrN3S-
Molecular Weight608.75 g/mol
Exact Mass609.09
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cc4c5ccc[c-]c5c5nccn5c4s3)ccc21.[Ir]
InChIInChI=1S/C27H18N3S.Ir/c1-2-29-23-10-6-5-8-19(23)21-15-17(11-12-24(21)29)25-16-22-18-7-3-4-9-20(18)26-28-13-14-30(26)27(22)31-25;/h3-8,10-16H,2H2,1H3;/q-1;
InChIKeyLXAHWERBNVXCCB-UHFFFAOYSA-N
XLogP7.29
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 57.29
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 59358234?
The IUPAC name of CID 59358234 (CID 59358234) is not available.
What is the SMILES notation for CID 59358234?
The canonical SMILES for CID 59358234 is CCn1c2ccccc2c2cc(-c3cc4c5ccc[c-]c5c5nccn5c4s3)ccc21.[Ir].
What is the InChIKey of CID 59358234?
The InChIKey is LXAHWERBNVXCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N3S.Ir/c1-2-29-23-10-6-5-8-19(23)21-15-17(11-12-24(21)29)25-16-22-18-7-3-4-9-20(18)26-28-13-14-30(26)27(22)31-25;/h3-8,10-16H,2H2,1H3;/q-1;.
What are the key properties of CID 59358234?
CID 59358234 has a molecular weight of 608.75 g/mol, XLogP of 7.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358234 is sourced from PubChem (CID 59358234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).