copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C68H52BCuF24N4 — CID 139134163

About copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139134163) has the molecular formula C68H52BCuF24N4 and a molecular weight of 1455.50 g/mol. Its IUPAC name is copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139134163
• Molecular Formula: C68H52BCuF24N4
• Molecular Weight: 1455.50 g/mol
• Exact Mass: 1454.32
• IUPAC Name: copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: CC(C)c1ccc2ccc3ccc(C(C)C)nc3c2n1.CC(C)c1ccc2ccc3ccc(C(C)C)nc3c2n1.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.[Cu+]
• InChI: InChI=1S/C32H12BF24.2C18H20N2.Cu/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;2*1-11(2)15-9-7-13-5-6-14-8-10-16(12(3)4)20-18(14)17(13)19-15;/h1-12H;2*5-12H,1-4H3;/q-1;;;+1
• InChIKey: PBYDIFJQCAVOPZ-UHFFFAOYSA-N
• XLogP: 21.27
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1455.50
LogP ≤ 5	21.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139134163) is copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CC(C)c1ccc2ccc3ccc(C(C)C)nc3c2n1.CC(C)c1ccc2ccc3ccc(C(C)C)nc3c2n1.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.[Cu+].

What is the InChIKey of copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is PBYDIFJQCAVOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.2C18H20N2.Cu/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;2*1-11(2)15-9-7-13-5-6-14-8-10-16(12(3)4)20-18(14)17(13)19-15;/h1-12H;2*5-12H,1-4H3;/q-1;;;+1.

What are the key properties of copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1455.50 g/mol, XLogP of 21.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for copper(1+);bis(2,9-di(propan-2-yl)-1,10-phenanthroline);tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139134163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).