26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene

C166H121N21O4+8 — CID 161005702

IUPAC26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
SMILESCc1cc(-c2ccccc2)cc(C)c1-c1cn2[n+](c1)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cc(C(C)(C)C)cc[n+]13.Cc1cc(-c2ccccc2)cnc1-c1cn2[n+](c1)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cc(C(C)(C)C)cc[n+]13.Cc1cc(-c2cccnc2)nc(C)c1-c1cn2[n+](c1)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cccc[n+]13.Cc1cc(-c2ccncc2)nc(C)c1-c1cn2[n+](c1)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cccc[n+]13
InChIInChI=1S/C45H36N4O.C43H33N5O.2C39H26N6O/c1-27-22-30(29-12-7-6-8-13-29)23-28(2)40(27)31-25-47-36-16-11-17-37-41(36)45(48(47)26-31)42-38(50-37)19-18-34-33-14-9-10-15-35(33)49(43(34)42)39-24-32(44(3,4)5)20-21-46(39)45;1-26-21-28(27-11-6-5-7-12-27)23-44-40(26)29-24-46-34-15-10-16-35-38(34)43(47(46)25-29)39-36(49-35)18-17-32-31-13-8-9-14-33(31)48(41(32)39)37-22-30(42(2,3)4)19-20-45(37)43;1-23-19-29(25-9-8-17-40-20-25)41-24(2)35(23)26-21-43-31-12-7-13-32-36(31)39(44(43)22-26)37-33(46-32)16-15-28-27-10-3-4-11-30(27)45(38(28)37)34-14-5-6-18-42(34)39;1-23-20-29(25-15-17-40-18-16-25)41-24(2)35(23)26-21-43-31-10-7-11-32-36(31)39(44(43)22-26)37-33(46-32)14-13-28-27-8-3-4-9-30(27)45(38(28)37)34-12-5-6-19-42(34)39/h6-26H,1-5H3;5-25H,1-4H3;2*3-22H,1-2H3/q4*+2
InChIKeyKEMDXWMGBYXBEL-UHFFFAOYSA-N
MW2473.94 g/mol
LogP31.78
Rot. Bonds8

About 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene

26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene (PubChem CID 161005702) has the molecular formula C166H121N21O4+8 and a molecular weight of 2473.94 g/mol. Its IUPAC name is 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene.

Molecular Properties

Compound Name26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
PubChem CID161005702
Molecular FormulaC166H121N21O4+8
Molecular Weight2473.94 g/mol
Exact Mass2471.99
IUPAC Name26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
SMILESCc1cc(-c2ccccc2)cc(C)c1-c1cn2[n+](c1)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cc(C(C)(C)C)cc[n+]13.Cc1cc(-c2ccccc2)cnc1-c1cn2[n+](c1)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cc(C(C)(C)C)cc[n+]13.Cc1cc(-c2cccnc2)nc(C)c1-c1cn2[n+](c1)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cccc[n+]13.Cc1cc(-c2ccncc2)nc(C)c1-c1cn2[n+](c1)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cccc[n+]13
InChIInChI=1S/C45H36N4O.C43H33N5O.2C39H26N6O/c1-27-22-30(29-12-7-6-8-13-29)23-28(2)40(27)31-25-47-36-16-11-17-37-41(36)45(48(47)26-31)42-38(50-37)19-18-34-33-14-9-10-15-35(33)49(43(34)42)39-24-32(44(3,4)5)20-21-46(39)45;1-26-21-28(27-11-6-5-7-12-27)23-44-40(26)29-24-46-34-15-10-16-35-38(34)43(47(46)25-29)39-36(49-35)18-17-32-31-13-8-9-14-33(31)48(41(32)39)37-22-30(42(2,3)4)19-20-45(37)43;1-23-19-29(25-9-8-17-40-20-25)41-24(2)35(23)26-21-43-31-12-7-13-32-36(31)39(44(43)22-26)37-33(46-32)16-15-28-27-10-3-4-11-30(27)45(38(28)37)34-14-5-6-18-42(34)39;1-23-20-29(25-15-17-40-18-16-25)41-24(2)35(23)26-21-43-31-10-7-11-32-36(31)39(44(43)22-26)37-33(46-32)14-13-28-27-8-3-4-9-30(27)45(38(28)37)34-12-5-6-19-42(34)39/h6-26H,1-5H3;5-25H,1-4H3;2*3-22H,1-2H3/q4*+2
InChIKeyKEMDXWMGBYXBEL-UHFFFAOYSA-N
XLogP31.78
TPSA171.85 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms191
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002473.94
LogP ≤ 531.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?
The IUPAC name of 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene (CID 161005702) is 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene.
What is the SMILES notation for 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?
The canonical SMILES for 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene is Cc1cc(-c2ccccc2)cc(C)c1-c1cn2[n+](c1)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cc(C(C)(C)C)cc[n+]13.Cc1cc(-c2ccccc2)cnc1-c1cn2[n+](c1)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cc(C(C)(C)C)cc[n+]13.Cc1cc(-c2cccnc2)nc(C)c1-c1cn2[n+](c1)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cccc[n+]13.Cc1cc(-c2ccncc2)nc(C)c1-c1cn2[n+](c1)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cccc[n+]13.
What is the InChIKey of 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?
The InChIKey is KEMDXWMGBYXBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N4O.C43H33N5O.2C39H26N6O/c1-27-22-30(29-12-7-6-8-13-29)23-28(2)40(27)31-25-47-36-16-11-17-37-41(36)45(48(47)26-31)42-38(50-37)19-18-34-33-14-9-10-15-35(33)49(43(34)42)39-24-32(44(3,4)5)20-21-46(39)45;1-26-21-28(27-11-6-5-7-12-27)23-44-40(26)29-24-46-34-15-10-16-35-38(34)43(47(46)25-29)39-36(49-35)18-17-32-31-13-8-9-14-33(31)48(41(32)39)37-22-30(42(2,3)4)19-20-45(37)43;1-23-19-29(25-9-8-17-40-20-25)41-24(2)35(23)26-21-43-31-12-7-13-32-36(31)39(44(43)22-26)37-33(46-32)16-15-28-27-10-3-4-11-30(27)45(38(28)37)34-14-5-6-18-42(34)39;1-23-20-29(25-15-17-40-18-16-25)41-24(2)35(23)26-21-43-31-10-7-11-32-36(31)39(44(43)22-26)37-33(46-32)14-13-28-27-8-3-4-9-30(27)45(38(28)37)34-12-5-6-19-42(34)39/h6-26H,1-5H3;5-25H,1-4H3;2*3-22H,1-2H3/q4*+2.
What are the key properties of 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?
26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene has a molecular weight of 2473.94 g/mol, XLogP of 31.78, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;26-tert-butyl-4-(3-methyl-5-phenyl-2-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24(29),25,27-tetradecaene;4-(2,4-dimethyl-6-pyridin-3-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-(2,4-dimethyl-6-pyridin-4-yl-3-pyridinyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 161005702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).