oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene

C84H60F36N8O9V — CID 161038143

About oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene

oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene (PubChem CID 161038143) has the molecular formula C84H60F36N8O9V and a molecular weight of 2060.32 g/mol. Its IUPAC name is oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene.

Molecular Properties

• Compound Name: oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
• PubChem CID: 161038143
• Molecular Formula: C84H60F36N8O9V
• Molecular Weight: 2060.32 g/mol
• Exact Mass: 2059.33
• IUPAC Name: oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
• SMILES: CCCOc1c2c(c(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3ccccc13)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c5ccccc5c(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c41)-c1c-3c(OCCC)c3ccccc3c1OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1c(OCCC)c3ccccc3c(OCCC)c21.O=[V+2]
• InChI: InChI=1S/C84H60F36N8O8.O.V/c1-5-29-129-53-37-17-9-10-18-38(37)54(130-30-6-2)46-45(53)61-121-62(46)123-64-48-50(58(42-22-14-12-20-40(42)56(48)132-32-8-4)134-34-26-70(87,88)74(95,96)78(103,104)82(112,113)114)66(125-64)127-68-52-51(59(135-35-27-71(89,90)75(97,98)79(105,106)83(115,116)117)43-23-15-16-24-44(43)60(52)136-36-28-72(91,92)76(99,100)80(107,108)84(118,119)120)67(128-68)126-65-49-47(63(122-61)124-65)55(131-31-7-3)39-19-11-13-21-41(39)57(49)133-33-25-69(85,86)73(93,94)77(101,102)81(109,110)111;;/h9-24H,5-8,25-36H2,1-4H3;;/q-2;;+2
• InChIKey: BBGWXBNUSZUZRU-UHFFFAOYSA-N
• XLogP: 26.72
• TPSA: 196.45 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2060.32
LogP ≤ 5	26.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?

The IUPAC name of oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene (CID 161038143) is oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene.

What is the SMILES notation for oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?

The canonical SMILES for oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene is CCCOc1c2c(c(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3ccccc13)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c5ccccc5c(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c41)-c1c-3c(OCCC)c3ccccc3c1OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1c(OCCC)c3ccccc3c(OCCC)c21.O=[V+2].

What is the InChIKey of oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?

The InChIKey is BBGWXBNUSZUZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H60F36N8O8.O.V/c1-5-29-129-53-37-17-9-10-18-38(37)54(130-30-6-2)46-45(53)61-121-62(46)123-64-48-50(58(42-22-14-12-20-40(42)56(48)132-32-8-4)134-34-26-70(87,88)74(95,96)78(103,104)82(112,113)114)66(125-64)127-68-52-51(59(135-35-27-71(89,90)75(97,98)79(105,106)83(115,116)117)43-23-15-16-24-44(43)60(52)136-36-28-72(91,92)76(99,100)80(107,108)84(118,119)120)67(128-68)126-65-49-47(63(122-61)124-65)55(131-31-7-3)39-19-11-13-21-41(39)57(49)133-33-25-69(85,86)73(93,94)77(101,102)81(109,110)111;;/h9-24H,5-8,25-36H2,1-4H3;;/q-2;;+2.

What are the key properties of oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?

oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene has a molecular weight of 2060.32 g/mol, XLogP of 26.72, 36 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for oxovanadium(2+);5,12,18,51-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-25,31,38,44-tetrapropoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene is sourced from PubChem (CID 161038143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).