bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C42H20BF24IN2O4S2 — CID 139728876

About bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139728876) has the molecular formula C42H20BF24IN2O4S2 and a molecular weight of 1274.43 g/mol. Its IUPAC name is bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139728876
• Molecular Formula: C42H20BF24IN2O4S2
• Molecular Weight: 1274.43 g/mol
• Exact Mass: 1273.96
• IUPAC Name: bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O=[N+]([O-])Cc1ccc([I+]c2ccc(C[N+](=O)[O-])s2)s1
• InChI: InChI=1S/C32H12BF24.C10H8IN2O4S2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;14-12(15)5-7-1-3-9(18-7)11-10-4-2-8(19-10)6-13(16)17/h1-12H;1-4H,5-6H2/q-1;+1
• InChIKey: VKDLGHGIKHSBSF-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 86.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1274.43
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139728876) is bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.O=[N+]([O-])Cc1ccc([I+]c2ccc(C[N+](=O)[O-])s2)s1.

What is the InChIKey of bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is VKDLGHGIKHSBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C10H8IN2O4S2/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;14-12(15)5-7-1-3-9(18-7)11-10-4-2-8(19-10)6-13(16)17/h1-12H;1-4H,5-6H2/q-1;+1.

What are the key properties of bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1274.43 g/mol, XLogP of 10.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[5-(nitromethyl)thiophen-2-yl]iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139728876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).