CID 171461706

C63H58FIrN3OSi-2 — CID 171461706

About CID 171461706

CID 171461706 (PubChem CID 171461706) has the molecular formula C63H58FIrN3OSi-2 and a molecular weight of 1112.48 g/mol.

Molecular Properties

• Compound Name: CID 171461706
• PubChem CID: 171461706
• Molecular Formula: C63H58FIrN3OSi-2
• Molecular Weight: 1112.48 g/mol
• Exact Mass: 1112.40
• IUPAC Name: —
• SMILES: CC(C)c1cc(-c2ccc(C(C)(C)C)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.C[Si](C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.[Ir]
• InChI: InChI=1S/C49H43N2O.C14H15FNSi.Ir/c1-29(2)39-26-34(31-21-23-35(24-22-31)49(5,6)7)27-40(30(3)4)46(39)51-44-18-11-10-17-43(44)50-48(51)38-16-12-15-37-42-25-33-20-19-32-13-8-9-14-36(32)41(33)28-45(42)52-47(37)38;1-17(2,3)13-8-9-16-14(10-13)11-4-6-12(15)7-5-11;/h8-15,17-30H,1-7H3;4,6-10H,1-3H3;/q2*-1
• InChIKey: JRNOYHNTANENCY-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1112.48
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 171461706?

The IUPAC name of CID 171461706 (CID 171461706) is not available.

What is the SMILES notation for CID 171461706?

The canonical SMILES for CID 171461706 is CC(C)c1cc(-c2ccc(C(C)(C)C)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.C[Si](C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].

What is the InChIKey of CID 171461706?

The InChIKey is JRNOYHNTANENCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N2O.C14H15FNSi.Ir/c1-29(2)39-26-34(31-21-23-35(24-22-31)49(5,6)7)27-40(30(3)4)46(39)51-44-18-11-10-17-43(44)50-48(51)38-16-12-15-37-42-25-33-20-19-32-13-8-9-14-36(32)41(33)28-45(42)52-47(37)38;1-17(2,3)13-8-9-16-14(10-13)11-4-6-12(15)7-5-11;/h8-15,17-30H,1-7H3;4,6-10H,1-3H3;/q2*-1;.

What are the key properties of CID 171461706?

CID 171461706 has a molecular weight of 1112.48 g/mol, XLogP of 17.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171461706 is sourced from PubChem (CID 171461706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).