copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide

C105H75CuF24N4 — CID 139137771

About copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide

copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide (PubChem CID 139137771) has the molecular formula C105H75CuF24N4 and a molecular weight of 1912.28 g/mol. Its IUPAC name is copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide.

Molecular Properties

• Compound Name: copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide
• PubChem CID: 139137771
• Molecular Formula: C105H75CuF24N4
• Molecular Weight: 1912.28 g/mol
• Exact Mass: 1910.49
• IUPAC Name: copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide
• SMILES: CCCCCC.CCCCCC.FC(F)(F)c1ccc(-c2c3[n-]c(c2-c2ccc(C(F)(F)F)cc2)[C+](c2ccccc2)c2[n-]c(c(-c4ccc(C(F)(F)F)cc4)c2-c2ccc(C(F)(F)F)cc2)[C+](c2ccccc2)c2[n-]c(c(-c4ccc(C(F)(F)F)cc4)c2-c2ccc(C(F)(F)F)cc2)[C+](c2ccccc2)c2[n-]c-3c(-c3ccc(C(F)(F)F)cc3)c2-c2ccc(C(F)(F)F)cc2)cc1.[Cu+]
• InChI: InChI=1S/C93H47F24N4.2C6H14.Cu/c94-86(95,96)59-32-16-51(17-33-59)67-69(53-20-36-61(37-21-53)88(100,101)102)80-76(49-12-6-2-7-13-49)82-71(55-24-40-63(41-25-55)90(106,107)108)73(57-28-44-65(45-29-57)92(112,113)114)84(120-82)85-74(58-30-46-66(47-31-58)93(115,116)117)72(56-26-42-64(43-27-56)91(109,110)111)83(121-85)77(50-14-8-3-9-15-50)81-70(54-22-38-62(39-23-54)89(103,104)105)68(52-18-34-60(35-19-52)87(97,98)99)79(119-81)75(78(67)118-80)48-10-4-1-5-11-48;2*1-3-5-6-4-2;/h1-47H;2*3-6H2,1-2H3;/q-1;;;+1
• InChIKey: VKOIPLGFGGMZLA-UHFFFAOYSA-N
• XLogP: 33.21
• TPSA: 56.40 Ų
• Rotatable Bonds: 17
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1912.28
LogP ≤ 5	33.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide?

The IUPAC name of copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide (CID 139137771) is copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide.

What is the SMILES notation for copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide?

The canonical SMILES for copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide is CCCCCC.CCCCCC.FC(F)(F)c1ccc(-c2c3[n-]c(c2-c2ccc(C(F)(F)F)cc2)[C+](c2ccccc2)c2[n-]c(c(-c4ccc(C(F)(F)F)cc4)c2-c2ccc(C(F)(F)F)cc2)[C+](c2ccccc2)c2[n-]c(c(-c4ccc(C(F)(F)F)cc4)c2-c2ccc(C(F)(F)F)cc2)[C+](c2ccccc2)c2[n-]c-3c(-c3ccc(C(F)(F)F)cc3)c2-c2ccc(C(F)(F)F)cc2)cc1.[Cu+].

What is the InChIKey of copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide?

The InChIKey is VKOIPLGFGGMZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H47F24N4.2C6H14.Cu/c94-86(95,96)59-32-16-51(17-33-59)67-69(53-20-36-61(37-21-53)88(100,101)102)80-76(49-12-6-2-7-13-49)82-71(55-24-40-63(41-25-55)90(106,107)108)73(57-28-44-65(45-29-57)92(112,113)114)84(120-82)85-74(58-30-46-66(47-31-58)93(115,116)117)72(56-26-42-64(43-27-56)91(109,110)111)83(121-85)77(50-14-8-3-9-15-50)81-70(54-22-38-62(39-23-54)89(103,104)105)68(52-18-34-60(35-19-52)87(97,98)99)79(119-81)75(78(67)118-80)48-10-4-1-5-11-48;2*1-3-5-6-4-2;/h1-47H;2*3-6H2,1-2H3;/q-1;;;+1.

What are the key properties of copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide?

copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide has a molecular weight of 1912.28 g/mol, XLogP of 33.21, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for copper(1+);bis(hexane);5,10,15-triphenyl-2,3,7,8,12,13,17,18-octakis[4-(trifluoromethyl)phenyl]corrin-5,10,15-triylium-21,22,23,24-tetraide is sourced from PubChem (CID 139137771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).