CID 162263287

C59H51F3Ir2N8O3S-3 — CID 162263287

About CID 162263287

CID 162263287 (PubChem CID 162263287) has the molecular formula C59H51F3Ir2N8O3S-3 and a molecular weight of 1393.60 g/mol.

Molecular Properties

• Compound Name: CID 162263287
• PubChem CID: 162263287
• Molecular Formula: C59H51F3Ir2N8O3S-3
• Molecular Weight: 1393.60 g/mol
• Exact Mass: 1394.30
• IUPAC Name: —
• SMILES: CC1(C)Cc2cccc3c4ccc[c-]c4c4ncc1n4c23.CC1(C)Cc2cccc3c4ccccc4c4ncc1n4c23.O=S(=O)([O-])C(F)(F)F.[CH3-].[CH3-].[Ir+3].[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/C19H16N2.C19H15N2.2C9H7N2.CHF3O3S.2CH3.2Ir/c2*1-19(2)10-12-6-5-9-14-13-7-3-4-8-15(13)18-20-11-16(19)21(18)17(12)14;2*1-2-5-9(6-3-1)11-8-4-7-10-11;2-1(3,4)8(5,6)7;;;;/h3-9,11H,10H2,1-2H3;3-7,9,11H,10H2,1-2H3;2*1-5,7-8H;(H,5,6,7);2*1H3;;/q;3*-1;;2*-1;;+3/p-1
• InChIKey: LXFXGWYXAIEHND-UHFFFAOYSA-M
• XLogP: 13.04
• TPSA: 127.44 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.60
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162263287?

The IUPAC name of CID 162263287 (CID 162263287) is not available.

What is the SMILES notation for CID 162263287?

The canonical SMILES for CID 162263287 is CC1(C)Cc2cccc3c4ccc[c-]c4c4ncc1n4c23.CC1(C)Cc2cccc3c4ccccc4c4ncc1n4c23.O=S(=O)([O-])C(F)(F)F.[CH3-].[CH3-].[Ir+3].[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.

What is the InChIKey of CID 162263287?

The InChIKey is LXFXGWYXAIEHND-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16N2.C19H15N2.2C9H7N2.CHF3O3S.2CH3.2Ir/c2*1-19(2)10-12-6-5-9-14-13-7-3-4-8-15(13)18-20-11-16(19)21(18)17(12)14;2*1-2-5-9(6-3-1)11-8-4-7-10-11;2-1(3,4)8(5,6)7;;;;/h3-9,11H,10H2,1-2H3;3-7,9,11H,10H2,1-2H3;2*1-5,7-8H;(H,5,6,7);2*1H3;;/q;3*-1;;2*-1;;+3/p-1.

What are the key properties of CID 162263287?

CID 162263287 has a molecular weight of 1393.60 g/mol, XLogP of 13.04, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162263287 is sourced from PubChem (CID 162263287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).