9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate

C76H87ClF24N4O12P4 — CID 23651481

About 9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate

9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate (PubChem CID 23651481) has the molecular formula C76H87ClF24N4O12P4 and a molecular weight of 1863.85 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate.

Molecular Properties

• Compound Name: 9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate
• PubChem CID: 23651481
• Molecular Formula: C76H87ClF24N4O12P4
• Molecular Weight: 1863.85 g/mol
• Exact Mass: 1862.46
• IUPAC Name: 9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate
• SMILES: CC(C)(C)c1ccc(-c2cc3cc(c2)C[n+]2ccc(cc2)-c2cc[n+](cc2)CCOc2cc(ccc2Cl)OCC[n+]2ccc(cc2)-c2cc[n+](cc2)C3)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2
• InChI: InChI=1S/C48H47ClN4O2.C28H40O10.4F6P/c1-48(2,3)44-6-4-38(5-7-44)43-31-36-30-37(32-43)35-53-24-16-42(17-25-53)40-12-20-51(21-13-40)27-29-55-47-33-45(8-9-46(47)49)54-28-26-50-18-10-39(11-19-50)41-14-22-52(34-36)23-15-41;1-2-26-4-3-25(1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-5-7-28(8-6-27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;4*1-7(2,3,4,5)6/h4-25,30-33H,26-29,34-35H2,1-3H3;1-8H,9-24H2;;;;/q+4;;4*-1
• InChIKey: OKBZPBFQCKGDJJ-UHFFFAOYSA-N
• XLogP: 24.90
• TPSA: 126.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.85
LogP ≤ 5	24.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate?

The IUPAC name of 9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate (CID 23651481) is 9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate.

What is the SMILES notation for 9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate?

The canonical SMILES for 9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate is CC(C)(C)c1ccc(-c2cc3cc(c2)C[n+]2ccc(cc2)-c2cc[n+](cc2)CCOc2cc(ccc2Cl)OCC[n+]2ccc(cc2)-c2cc[n+](cc2)C3)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2ccc1OCCOCCOCCOCCOc1ccc(cc1)OCCOCCOCCOCCO2.

What is the InChIKey of 9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate?

The InChIKey is OKBZPBFQCKGDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47ClN4O2.C28H40O10.4F6P/c1-48(2,3)44-6-4-38(5-7-44)43-31-36-30-37(32-43)35-53-24-16-42(17-25-53)40-12-20-51(21-13-40)27-29-55-47-33-45(8-9-46(47)49)54-28-26-50-18-10-39(11-19-50)41-14-22-52(34-36)23-15-41;1-2-26-4-3-25(1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-5-7-28(8-6-27)38-24-20-34-16-12-30-10-14-32-18-22-36-26;4*1-7(2,3,4,5)6/h4-25,30-33H,26-29,34-35H2,1-3H3;1-8H,9-24H2;;;;/q+4;;4*-1.

What are the key properties of 9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate?

9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate has a molecular weight of 1863.85 g/mol, XLogP of 24.90, 1 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butylphenyl)-25-chloro-23,29-dioxa-5,13,20,32-tetrazoniaheptacyclo[30.2.2.22,5.213,16.217,20.17,11.124,28]tetratetraconta-1(35),2(44),3,5(43),7(42),8,10,13,15,17,19,24,26,28(37),32(36),33,38,40-octadecaene;2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene;tetrahexafluorophosphate is sourced from PubChem (CID 23651481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).