CID 162052044

C102H68F15Ir4N25O4-6 — CID 162052044

About CID 162052044

CID 162052044 (PubChem CID 162052044) has the molecular formula C102H68F15Ir4N25O4-6 and a molecular weight of 2761.67 g/mol.

Molecular Properties

• Compound Name: CID 162052044
• PubChem CID: 162052044
• Molecular Formula: C102H68F15Ir4N25O4-6
• Molecular Weight: 2761.67 g/mol
• Exact Mass: 2763.42
• IUPAC Name: —
• SMILES: Cc1c(C)n(C)c2cc(-c3nnn[n-]3)ncc12.Cc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c(C)n(C)c2ccnc(C(=O)O)c12.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cn2c3ccccc3c3ncc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C15H7F3N3.C11H11N6.2C11H12N2O2.C9H5F3N3.4Ir/c16-15(17,18)12-8-21-11-6-2-1-4-9(11)13-10(14(21)20-12)5-3-7-19-13;3*16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-6-7(2)17(3)10-4-9(12-5-8(6)10)11-13-15-16-14-11;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;1-6-7(2)13(3)8-4-5-12-10(9(6)8)11(14)15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;/h4*1-4,6-8H;4-5H,1-3H3;2*4-5H,1-3H3,(H,14,15);1-5H;;;;/q5*-1;;;-1
• InChIKey: DWZGDAXNWZRVJC-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 341.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 4
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2761.67
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162052044?

The IUPAC name of CID 162052044 (CID 162052044) is not available.

What is the SMILES notation for CID 162052044?

The canonical SMILES for CID 162052044 is Cc1c(C)n(C)c2cc(-c3nnn[n-]3)ncc12.Cc1c(C)n(C)c2cc(C(=O)O)ncc12.Cc1c(C)n(C)c2ccnc(C(=O)O)c12.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cn2c3ccccc3c3ncc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 162052044?

The InChIKey is DWZGDAXNWZRVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H7F3N3.C11H11N6.2C11H12N2O2.C9H5F3N3.4Ir/c16-15(17,18)12-8-21-11-6-2-1-4-9(11)13-10(14(21)20-12)5-3-7-19-13;3*16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-6-7(2)17(3)10-4-9(12-5-8(6)10)11-13-15-16-14-11;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;1-6-7(2)13(3)8-4-5-12-10(9(6)8)11(14)15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;/h4*1-4,6-8H;4-5H,1-3H3;2*4-5H,1-3H3,(H,14,15);1-5H;;;;/q5*-1;;;-1;;;;.

What are the key properties of CID 162052044?

CID 162052044 has a molecular weight of 2761.67 g/mol, XLogP of 22.30, 4 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162052044 is sourced from PubChem (CID 162052044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).