CID 155622043

C41H39IrN8P2-5 — CID 155622043

About CID 155622043

CID 155622043 (PubChem CID 155622043) has the molecular formula C41H39IrN8P2-5 and a molecular weight of 897.98 g/mol.

Molecular Properties

• Compound Name: CID 155622043
• PubChem CID: 155622043
• Molecular Formula: C41H39IrN8P2-5
• Molecular Weight: 897.98 g/mol
• Exact Mass: 898.24
• IUPAC Name: —
• SMILES: Cp1n[p+](Cc2ccccc2)[c-]c1-c1[c-]n(Cc2ccccc2)nn1.[Ir].[c-]1ccccc1N1C=CN(CCCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1
• InChI: InChI=1S/C22H22N4.C19H17N4P2.Ir/c1-3-9-21(10-4-1)25-17-15-23(19-25)13-7-8-14-24-16-18-26(20-24)22-11-5-2-6-12-22;1-24-19(15-25(22-24)14-17-10-6-3-7-11-17)18-13-23(21-20-18)12-16-8-4-2-5-9-16;/h1-6,9,11,15-20H,7-8,13-14H2;2-11H,12,14H2,1H3;/q-4;-1
• InChIKey: HGMBOEREMWYMIT-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 56.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.98
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 155622043?

The IUPAC name of CID 155622043 (CID 155622043) is not available.

What is the SMILES notation for CID 155622043?

The canonical SMILES for CID 155622043 is Cp1n[p+](Cc2ccccc2)[c-]c1-c1[c-]n(Cc2ccccc2)nn1.[Ir].[c-]1ccccc1N1C=CN(CCCCN2C=CN(c3[c-]cccc3)[CH-]2)[CH-]1.

What is the InChIKey of CID 155622043?

The InChIKey is HGMBOEREMWYMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4.C19H17N4P2.Ir/c1-3-9-21(10-4-1)25-17-15-23(19-25)13-7-8-14-24-16-18-26(20-24)22-11-5-2-6-12-22;1-24-19(15-25(22-24)14-17-10-6-3-7-11-17)18-13-23(21-20-18)12-16-8-4-2-5-9-16;/h1-6,9,11,15-20H,7-8,13-14H2;2-11H,12,14H2,1H3;/q-4;-1;.

What are the key properties of CID 155622043?

CID 155622043 has a molecular weight of 897.98 g/mol, XLogP of 9.02, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 155622043 is sourced from PubChem (CID 155622043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).