CID 59358944

C32H23IrN4S- — CID 59358944

About CID 59358944

CID 59358944 (PubChem CID 59358944) has the molecular formula C32H23IrN4S- and a molecular weight of 687.85 g/mol.

Molecular Properties

• Compound Name: CID 59358944
• PubChem CID: 59358944
• Molecular Formula: C32H23IrN4S-
• Molecular Weight: 687.85 g/mol
• Exact Mass: 688.13
• IUPAC Name: —
• SMILES: Cc1cc2c(cc1C)c1ccnn1c1[c-]n(C)c(-c3ccc(-n4c5ccccc5c5ccccc54)s3)c21.[Ir]
• InChI: InChI=1S/C32H23N4S.Ir/c1-19-16-23-24(17-20(19)2)31-28(36-27(23)14-15-33-36)18-34(3)32(31)29-12-13-30(37-29)35-25-10-6-4-8-21(25)22-9-5-7-11-26(22)35;/h4-17H,1-3H3;/q-1
• InChIKey: OEGYHBXGEFPBMX-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 27.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 59358944?

The IUPAC name of CID 59358944 (CID 59358944) is not available.

What is the SMILES notation for CID 59358944?

The canonical SMILES for CID 59358944 is Cc1cc2c(cc1C)c1ccnn1c1[c-]n(C)c(-c3ccc(-n4c5ccccc5c5ccccc54)s3)c21.[Ir].

What is the InChIKey of CID 59358944?

The InChIKey is OEGYHBXGEFPBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N4S.Ir/c1-19-16-23-24(17-20(19)2)31-28(36-27(23)14-15-33-36)18-34(3)32(31)29-12-13-30(37-29)35-25-10-6-4-8-21(25)22-9-5-7-11-26(22)35;/h4-17H,1-3H3;/q-1;.

What are the key properties of CID 59358944?

CID 59358944 has a molecular weight of 687.85 g/mol, XLogP of 8.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59358944 is sourced from PubChem (CID 59358944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).