heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium)

C126H146N7O10PV2-10 — CID 139138705

About heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium)

heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium) (PubChem CID 139138705) has the molecular formula C126H146N7O10PV2-10 and a molecular weight of 2051.45 g/mol. Its IUPAC name is heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium).

Molecular Properties

• Compound Name: heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium)
• PubChem CID: 139138705
• Molecular Formula: C126H146N7O10PV2-10
• Molecular Weight: 2051.45 g/mol
• Exact Mass: 2049.98
• IUPAC Name: heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium)
• SMILES: CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC(C)(C)c1cc2c([O-])c(c1)Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1[O-])C2.[O-2].[O-2].[V].[V].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C88H112O8.C24H20P.7C2H3N.2O.2V/c1-81(2,3)65-33-49-25-51-35-66(82(4,5)6)37-53(74(51)90)27-55-39-68(84(10,11)12)41-57(76(55)92)29-59-43-70(86(16,17)18)45-61(78(59)94)31-63-47-72(88(22,23)24)48-64(80(63)96)32-62-46-71(87(19,20)21)44-60(79(62)95)30-58-42-69(85(13,14)15)40-56(77(58)93)28-54-38-67(83(7,8)9)36-52(75(54)91)26-50(34-65)73(49)89;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;7*1-2-3;;;;/h33-48,89-96H,25-32H2,1-24H3;1-20H;7*1H3;;;;/q;+1;;;;;;;;2*-2;;/p-7
• InChIKey: QGIIGCVEQDMNLJ-UHFFFAOYSA-G
• XLogP: 24.10
• TPSA: 405.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.45
LogP ≤ 5	24.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium)?

The IUPAC name of heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium) (CID 139138705) is heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium).

What is the SMILES notation for heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium)?

The canonical SMILES for heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium) is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC(C)(C)c1cc2c([O-])c(c1)Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1[O-])C2.[O-2].[O-2].[V].[V].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium)?

The InChIKey is QGIIGCVEQDMNLJ-UHFFFAOYSA-G. The full InChI is InChI=1S/C88H112O8.C24H20P.7C2H3N.2O.2V/c1-81(2,3)65-33-49-25-51-35-66(82(4,5)6)37-53(74(51)90)27-55-39-68(84(10,11)12)41-57(76(55)92)29-59-43-70(86(16,17)18)45-61(78(59)94)31-63-47-72(88(22,23)24)48-64(80(63)96)32-62-46-71(87(19,20)21)44-60(79(62)95)30-58-42-69(85(13,14)15)40-56(77(58)93)28-54-38-67(83(7,8)9)36-52(75(54)91)26-50(34-65)73(49)89;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;7*1-2-3;;;;/h33-48,89-96H,25-32H2,1-24H3;1-20H;7*1H3;;;;/q;+1;;;;;;;;2*-2;;/p-7.

What are the key properties of heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium)?

heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium) has a molecular weight of 2051.45 g/mol, XLogP of 24.10, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for heptakis(acetonitrile);5,11,17,23,29,35,41,47-octatert-butyl-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-49,50,51,52,53,54,55-heptolate;bis(oxygen(2-));tetraphenylphosphanium;bis(vanadium) is sourced from PubChem (CID 139138705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).