[19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium

C66H34F18N8O7SV — CID 59112406

About [19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium

[19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium (PubChem CID 59112406) has the molecular formula C66H34F18N8O7SV and a molecular weight of 1476.02 g/mol. Its IUPAC name is [19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium.

Molecular Properties

• Compound Name: [19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium
• PubChem CID: 59112406
• Molecular Formula: C66H34F18N8O7SV
• Molecular Weight: 1476.02 g/mol
• Exact Mass: 1475.14
• IUPAC Name: [19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium
• SMILES: O=S(=O)(Cc1ccccc1)Oc1cccc2c3[n+]4on5c(c6c(OC(c7ccccc7)(C(F)(F)F)C(F)(F)F)cccc6c5nc-4c12)/N=C1\N=C(/N=c2\[n-]/c(c4c(OC(c5ccccc5)(C(F)(F)F)C(F)(F)F)cccc24)=N\3)c2c(OC(c3ccccc3)(C(F)(F)F)C(F)(F)F)cccc21.[V]
• InChI: InChI=1S/C66H34F18N8O7S.V/c67-61(68,69)58(62(70,71)72,35-19-7-2-8-20-35)95-42-29-14-26-39-46(42)52-85-50-38-25-13-30-43(96-59(63(73,74)75,64(76,77)78)36-21-9-3-10-22-36)47(38)53(86-50)89-54-41-28-16-32-45(98-100(93,94)33-34-17-5-1-6-18-34)49(41)57-90-55-40-27-15-31-44(48(40)56(88-51(39)87-52)92(55)99-91(54)57)97-60(65(79,80)81,66(82,83)84)37-23-11-4-12-24-37;/h1-32H,33H2;/b85-50-,85-52-,88-51-,88-56-,89-53-,89-54-
• InChIKey: KJFOBCIZWRLOKO-NIXVAETLSA-N
• XLogP: 15.58
• TPSA: 168.92 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.02
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium?

The IUPAC name of [19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium (CID 59112406) is [19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium.

What is the SMILES notation for [19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium?

The canonical SMILES for [19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium is O=S(=O)(Cc1ccccc1)Oc1cccc2c3[n+]4on5c(c6c(OC(c7ccccc7)(C(F)(F)F)C(F)(F)F)cccc6c5nc-4c12)/N=C1\N=C(/N=c2\[n-]/c(c4c(OC(c5ccccc5)(C(F)(F)F)C(F)(F)F)cccc24)=N\3)c2c(OC(c3ccccc3)(C(F)(F)F)C(F)(F)F)cccc21.[V].

What is the InChIKey of [19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium?

The InChIKey is KJFOBCIZWRLOKO-NIXVAETLSA-N. The full InChI is InChI=1S/C66H34F18N8O7S.V/c67-61(68,69)58(62(70,71)72,35-19-7-2-8-20-35)95-42-29-14-26-39-46(42)52-85-50-38-25-13-30-43(96-59(63(73,74)75,64(76,77)78)36-21-9-3-10-22-36)47(38)53(86-50)89-54-41-28-16-32-45(98-100(93,94)33-34-17-5-1-6-18-34)49(41)57-90-55-40-27-15-31-44(48(40)56(88-51(39)87-52)92(55)99-91(54)57)97-60(65(79,80)81,66(82,83)84)37-23-11-4-12-24-37;/h1-32H,33H2;/b85-50-,85-52-,88-51-,88-56-,89-53-,89-54-;.

What are the key properties of [19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium?

[19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium has a molecular weight of 1476.02 g/mol, XLogP of 15.58, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [19,28,37-tris[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-12-oxa-2,13,22,31,40,41-hexaza-11-azonia-39-azanidadecacyclo[30.6.1.110,14.123,30.03,11.04,9.013,21.015,20.024,29.033,38]hentetraconta-1,3(11),4(9),5,7,10(41),14,16,18,20,22,24(29),25,27,30(40),31,33(38),34,36-nonadecaen-8-yl] phenylmethanesulfonate;vanadium is sourced from PubChem (CID 59112406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).