CID 156668134

C49H50FIrN5OSi-2 — CID 156668134

About CID 156668134

CID 156668134 (PubChem CID 156668134) has the molecular formula C49H50FIrN5OSi-2 and a molecular weight of 964.27 g/mol.

Molecular Properties

• Compound Name: CID 156668134
• PubChem CID: 156668134
• Molecular Formula: C49H50FIrN5OSi-2
• Molecular Weight: 964.27 g/mol
• Exact Mass: 964.34
• IUPAC Name: —
• SMILES: CC(C)Cc1cc(-c2[c-]ccc(F)c2)ncc1[Si](C)(C)C.Cc1cc(C)c(-n2c(-c3[c-]nc4oc5cc6c(cc5c4c3)CCCC6)nc3cnc(C)cc32)c(C)c1.[Ir]
• InChI: InChI=1S/C31H27N4O.C18H23FNSi.Ir/c1-17-9-18(2)29(19(3)10-17)35-27-11-20(4)32-16-26(27)34-30(35)23-13-25-24-12-21-7-5-6-8-22(21)14-28(24)36-31(25)33-15-23;1-13(2)9-15-11-17(14-7-6-8-16(19)10-14)20-12-18(15)21(3,4)5;/h9-14,16H,5-8H2,1-4H3;6,8,10-13H,9H2,1-5H3;/q2*-1
• InChIKey: QSEMRKXSZRGNPH-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.27
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 156668134?

The IUPAC name of CID 156668134 (CID 156668134) is not available.

What is the SMILES notation for CID 156668134?

The canonical SMILES for CID 156668134 is CC(C)Cc1cc(-c2[c-]ccc(F)c2)ncc1[Si](C)(C)C.Cc1cc(C)c(-n2c(-c3[c-]nc4oc5cc6c(cc5c4c3)CCCC6)nc3cnc(C)cc32)c(C)c1.[Ir].

What is the InChIKey of CID 156668134?

The InChIKey is QSEMRKXSZRGNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N4O.C18H23FNSi.Ir/c1-17-9-18(2)29(19(3)10-17)35-27-11-20(4)32-16-26(27)34-30(35)23-13-25-24-12-21-7-5-6-8-22(21)14-28(24)36-31(25)33-15-23;1-13(2)9-15-11-17(14-7-6-8-16(19)10-14)20-12-18(15)21(3,4)5;/h9-14,16H,5-8H2,1-4H3;6,8,10-13H,9H2,1-5H3;/q2*-1;.

What are the key properties of CID 156668134?

CID 156668134 has a molecular weight of 964.27 g/mol, XLogP of 11.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 156668134 is sourced from PubChem (CID 156668134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).