4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene

C217H210N14O7+14 — CID 158431125

IUPAC4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)-c1cc(C(C)(C)C)cc[n+]1C31c3c(cccc3-c3cccc[n+]31)O2.CC(C)(C)c1cc2c3c(c1)-c1cccc[n+]1C31c3c(cc(C(C)(C)C)cc3-c3cccc[n+]31)O2.CC(C)(C)c1cc2c3c(c1)-c1cccc[n+]1C31c3c(cccc3-c3cc(C(C)(C)C)cc[n+]31)O2.CC(C)(C)c1ccc2[n+](c1)C13c4c(cccc4-2)Oc2cccc(c21)-c1ccc(C(C)(C)C)c[n+]13.CC(C)(C)c1ccc2c3c1-c1cccc[n+]1C31c3c(ccc(C(C)(C)C)c3-c3cccc[n+]31)O2.CC(C)(C)c1ccc2c3c1Oc1c(C(C)(C)C)ccc4c1C3([n+]1ccccc1-2)[n+]1ccccc1-4.CC(C)(C)c1ccc[n+]2c1-c1cccc3c1C21c2c(cccc2-c2c(C(C)(C)C)ccc[n+]21)O3
InChIInChI=1S/7C31H30N2O/c1-29(2,3)21-13-9-17-32-27(21)19-11-7-15-23-25(19)31(32)26-20(12-8-16-24(26)34-23)28-22(30(4,5)6)14-10-18-33(28)31;1-29(2,3)19-13-15-23-21-9-7-11-25-27(21)31(32(23)17-19)28-22(10-8-12-26(28)34-25)24-16-14-20(18-33(24)31)30(4,5)6;1-29(2,3)21-15-13-19-23-11-7-9-17-32(23)31-25(19)27(21)34-28-22(30(4,5)6)16-14-20(26(28)31)24-12-8-10-18-33(24)31;1-29(2,3)19-13-15-23-27-25(19)21-11-7-9-17-32(21)31(27)28-24(34-23)16-14-20(30(4,5)6)26(28)22-12-8-10-18-33(22)31;1-29(2,3)19-15-21-23-11-7-9-13-32(23)31-27(21)25(17-19)34-26-18-20(30(4,5)6)16-22(28(26)31)24-12-8-10-14-33(24)31;1-29(2,3)19-13-15-33-24(17-19)21-10-9-12-25-27(21)31(33)28-22(23-11-7-8-14-32(23)31)16-20(30(4,5)6)18-26(28)34-25;1-29(2,3)19-13-15-33-24(17-19)22-16-20(30(4,5)6)18-26-28(22)31(33)27-21(10-9-12-25(27)34-26)23-11-7-8-14-32(23)31/h7*7-18H,1-6H3/q7*+2
InChIKeyKNQSZOAJBNOECA-UHFFFAOYSA-N
MW3126.16 g/mol
LogP43.55
Rot. Bonds

About 4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene

4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene (PubChem CID 158431125) has the molecular formula C217H210N14O7+14 and a molecular weight of 3126.16 g/mol. Its IUPAC name is 4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene.

Molecular Properties

Compound Name4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene
PubChem CID158431125
Molecular FormulaC217H210N14O7+14
Molecular Weight3126.16 g/mol
Exact Mass3123.64
IUPAC Name4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)-c1cc(C(C)(C)C)cc[n+]1C31c3c(cccc3-c3cccc[n+]31)O2.CC(C)(C)c1cc2c3c(c1)-c1cccc[n+]1C31c3c(cc(C(C)(C)C)cc3-c3cccc[n+]31)O2.CC(C)(C)c1cc2c3c(c1)-c1cccc[n+]1C31c3c(cccc3-c3cc(C(C)(C)C)cc[n+]31)O2.CC(C)(C)c1ccc2[n+](c1)C13c4c(cccc4-2)Oc2cccc(c21)-c1ccc(C(C)(C)C)c[n+]13.CC(C)(C)c1ccc2c3c1-c1cccc[n+]1C31c3c(ccc(C(C)(C)C)c3-c3cccc[n+]31)O2.CC(C)(C)c1ccc2c3c1Oc1c(C(C)(C)C)ccc4c1C3([n+]1ccccc1-2)[n+]1ccccc1-4.CC(C)(C)c1ccc[n+]2c1-c1cccc3c1C21c2c(cccc2-c2c(C(C)(C)C)ccc[n+]21)O3
InChIInChI=1S/7C31H30N2O/c1-29(2,3)21-13-9-17-32-27(21)19-11-7-15-23-25(19)31(32)26-20(12-8-16-24(26)34-23)28-22(30(4,5)6)14-10-18-33(28)31;1-29(2,3)19-13-15-23-21-9-7-11-25-27(21)31(32(23)17-19)28-22(10-8-12-26(28)34-25)24-16-14-20(18-33(24)31)30(4,5)6;1-29(2,3)21-15-13-19-23-11-7-9-17-32(23)31-25(19)27(21)34-28-22(30(4,5)6)16-14-20(26(28)31)24-12-8-10-18-33(24)31;1-29(2,3)19-13-15-23-27-25(19)21-11-7-9-17-32(21)31(27)28-24(34-23)16-14-20(30(4,5)6)26(28)22-12-8-10-18-33(22)31;1-29(2,3)19-15-21-23-11-7-9-13-32(23)31-27(21)25(17-19)34-26-18-20(30(4,5)6)16-22(28(26)31)24-12-8-10-14-33(24)31;1-29(2,3)19-13-15-33-24(17-19)21-10-9-12-25-27(21)31(33)28-22(23-11-7-8-14-32(23)31)16-20(30(4,5)6)18-26(28)34-25;1-29(2,3)19-13-15-33-24(17-19)22-16-20(30(4,5)6)18-26-28(22)31(33)27-21(10-9-12-25(27)34-26)23-11-7-8-14-32(23)31/h7*7-18H,1-6H3/q7*+2
InChIKeyKNQSZOAJBNOECA-UHFFFAOYSA-N
XLogP43.55
TPSA118.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms238
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003126.16
LogP ≤ 543.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene?
The IUPAC name of 4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene (CID 158431125) is 4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene.
What is the SMILES notation for 4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene?
The canonical SMILES for 4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene is CC(C)(C)c1cc2c3c(c1)-c1cc(C(C)(C)C)cc[n+]1C31c3c(cccc3-c3cccc[n+]31)O2.CC(C)(C)c1cc2c3c(c1)-c1cccc[n+]1C31c3c(cc(C(C)(C)C)cc3-c3cccc[n+]31)O2.CC(C)(C)c1cc2c3c(c1)-c1cccc[n+]1C31c3c(cccc3-c3cc(C(C)(C)C)cc[n+]31)O2.CC(C)(C)c1ccc2[n+](c1)C13c4c(cccc4-2)Oc2cccc(c21)-c1ccc(C(C)(C)C)c[n+]13.CC(C)(C)c1ccc2c3c1-c1cccc[n+]1C31c3c(ccc(C(C)(C)C)c3-c3cccc[n+]31)O2.CC(C)(C)c1ccc2c3c1Oc1c(C(C)(C)C)ccc4c1C3([n+]1ccccc1-2)[n+]1ccccc1-4.CC(C)(C)c1ccc[n+]2c1-c1cccc3c1C21c2c(cccc2-c2c(C(C)(C)C)ccc[n+]21)O3.
What is the InChIKey of 4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene?
The InChIKey is KNQSZOAJBNOECA-UHFFFAOYSA-N. The full InChI is InChI=1S/7C31H30N2O/c1-29(2,3)21-13-9-17-32-27(21)19-11-7-15-23-25(19)31(32)26-20(12-8-16-24(26)34-23)28-22(30(4,5)6)14-10-18-33(28)31;1-29(2,3)19-13-15-23-21-9-7-11-25-27(21)31(32(23)17-19)28-22(10-8-12-26(28)34-25)24-16-14-20(18-33(24)31)30(4,5)6;1-29(2,3)21-15-13-19-23-11-7-9-17-32(23)31-25(19)27(21)34-28-22(30(4,5)6)16-14-20(26(28)31)24-12-8-10-18-33(24)31;1-29(2,3)19-13-15-23-27-25(19)21-11-7-9-17-32(21)31(27)28-24(34-23)16-14-20(30(4,5)6)26(28)22-12-8-10-18-33(22)31;1-29(2,3)19-15-21-23-11-7-9-13-32(23)31-27(21)25(17-19)34-26-18-20(30(4,5)6)16-22(28(26)31)24-12-8-10-14-33(24)31;1-29(2,3)19-13-15-33-24(17-19)21-10-9-12-25-27(21)31(33)28-22(23-11-7-8-14-32(23)31)16-20(30(4,5)6)18-26(28)34-25;1-29(2,3)19-13-15-33-24(17-19)22-16-20(30(4,5)6)18-26-28(22)31(33)27-21(10-9-12-25(27)34-26)23-11-7-8-14-32(23)31/h7*7-18H,1-6H3/q7*+2.
What are the key properties of 4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene?
4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene has a molecular weight of 3126.16 g/mol, XLogP of 43.55, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,22-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene;5,10-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;5,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2(7),3,5,8(26),9,11,14,16,18(25),19,21,23-dodecaene;6,20-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;9,17-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8,10,12(26),14(25),15,17,19,21,23-dodecaene;10,16-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene;11,15-ditert-butyl-13-oxa-2,24-diazoniaheptacyclo[12.10.1.11,8.02,7.018,25.019,24.012,26]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19,21,23-dodecaene is sourced from PubChem (CID 158431125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).