15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene

C204H143N17O3+8 — CID 161012163

IUPAC15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene
SMILESCC(C)c1cc2[n+]3c(c1)-c1cc(C(C)C)cc4[n+]1C31c3c(cccc3-n3c5ccccc5c5cc6c(c1c53)N4c1ccccc1C6(C)C)O2.CC(c1ccccc1)c1cc2[n+]3c(c1)-c1cc(C(C)c4ccccc4)cc4[n+]1C31c3c(cccc3-n3c5ccccc5c5cc6c(c1c53)N4c1ccccc1C6(C)C)O2.CC1(C)c2ccccc2N2c3c1cc1c4ccccc4n4c1c3C13c5c(cccc5-4)Oc4cccc([n+]41)-c1cccc2[n+]13.CC1(C)c2ccccc2N2c3c1cc1c4ccccc4n4c1c3C13c5c-4ccc4c6ccccc6n(c54)-c4cc(-c5ccc(-c6ccccc6)cc5)cc([n+]41)-c1cc(-c4ccc(-c5ccccc5)cc4)cc2[n+]13
InChIInChI=1S/C68H43N5.C54H40N4O.C44H36N4O.C38H24N4O/c1-67(2)52-21-11-14-24-56(52)71-61-38-47(45-31-27-43(28-32-45)41-17-7-4-8-18-41)36-59-58-35-46(44-29-25-42(26-30-44)40-15-5-3-6-16-40)37-60-70-55-23-13-9-19-48(55)50-33-34-57-62(64(50)70)68(72(58)60,73(59)61)63-65-51(39-53(67)66(63)71)49-20-10-12-22-54(49)69(57)65;1-31(33-16-7-5-8-17-33)35-26-44-45-27-36(32(2)34-18-9-6-10-19-34)29-48-58(45)54-49-43(24-15-25-46(49)59-48)55-41-22-13-11-20-37(41)38-30-40-52(50(54)51(38)55)56(47(28-35)57(44)54)42-23-14-12-21-39(42)53(40,3)4;1-23(2)25-18-34-35-19-26(24(3)4)21-38-48(35)44-39-33(16-11-17-36(39)49-38)45-31-14-9-7-12-27(31)28-22-30-42(40(44)41(28)45)46(37(20-25)47(34)44)32-15-10-8-13-29(32)43(30,5)6;1-37(2)23-11-4-6-13-26(23)40-31-18-8-14-27-28-15-9-19-32-42(28)38(41(27)31)33-29(16-7-17-30(33)43-32)39-25-12-5-3-10-21(25)22-20-24(37)36(40)34(38)35(22)39/h3-39H,1-2H3;5-32H,1-4H3;7-24H,1-6H3;3-20H,1-2H3/q4*+2
InChIKeyRNLMWQRJVUEVDC-UHFFFAOYSA-N
MW2880.50 g/mol
LogP44.44
Rot. Bonds10

About 15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene

15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene (PubChem CID 161012163) has the molecular formula C204H143N17O3+8 and a molecular weight of 2880.50 g/mol. Its IUPAC name is 15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene.

Molecular Properties

Compound Name15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene
PubChem CID161012163
Molecular FormulaC204H143N17O3+8
Molecular Weight2880.50 g/mol
Exact Mass2878.15
IUPAC Name15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene
SMILESCC(C)c1cc2[n+]3c(c1)-c1cc(C(C)C)cc4[n+]1C31c3c(cccc3-n3c5ccccc5c5cc6c(c1c53)N4c1ccccc1C6(C)C)O2.CC(c1ccccc1)c1cc2[n+]3c(c1)-c1cc(C(C)c4ccccc4)cc4[n+]1C31c3c(cccc3-n3c5ccccc5c5cc6c(c1c53)N4c1ccccc1C6(C)C)O2.CC1(C)c2ccccc2N2c3c1cc1c4ccccc4n4c1c3C13c5c(cccc5-4)Oc4cccc([n+]41)-c1cccc2[n+]13.CC1(C)c2ccccc2N2c3c1cc1c4ccccc4n4c1c3C13c5c-4ccc4c6ccccc6n(c54)-c4cc(-c5ccc(-c6ccccc6)cc5)cc([n+]41)-c1cc(-c4ccc(-c5ccccc5)cc4)cc2[n+]13
InChIInChI=1S/C68H43N5.C54H40N4O.C44H36N4O.C38H24N4O/c1-67(2)52-21-11-14-24-56(52)71-61-38-47(45-31-27-43(28-32-45)41-17-7-4-8-18-41)36-59-58-35-46(44-29-25-42(26-30-44)40-15-5-3-6-16-40)37-60-70-55-23-13-9-19-48(55)50-33-34-57-62(64(50)70)68(72(58)60,73(59)61)63-65-51(39-53(67)66(63)71)49-20-10-12-22-54(49)69(57)65;1-31(33-16-7-5-8-17-33)35-26-44-45-27-36(32(2)34-18-9-6-10-19-34)29-48-58(45)54-49-43(24-15-25-46(49)59-48)55-41-22-13-11-20-37(41)38-30-40-52(50(54)51(38)55)56(47(28-35)57(44)54)42-23-14-12-21-39(42)53(40,3)4;1-23(2)25-18-34-35-19-26(24(3)4)21-38-48(35)44-39-33(16-11-17-36(39)49-38)45-31-14-9-7-12-27(31)28-22-30-42(40(44)41(28)45)46(37(20-25)47(34)44)32-15-10-8-13-29(32)43(30,5)6;1-37(2)23-11-4-6-13-26(23)40-31-18-8-14-27-28-15-9-19-32-42(28)38(41(27)31)33-29(16-7-17-30(33)43-32)39-25-12-5-3-10-21(25)22-20-24(37)36(40)34(38)35(22)39/h3-39H,1-2H3;5-32H,1-4H3;7-24H,1-6H3;3-20H,1-2H3/q4*+2
InChIKeyRNLMWQRJVUEVDC-UHFFFAOYSA-N
XLogP44.44
TPSA96.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002880.50
LogP ≤ 544.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene?
The IUPAC name of 15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene (CID 161012163) is 15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene.
What is the SMILES notation for 15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene?
The canonical SMILES for 15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene is CC(C)c1cc2[n+]3c(c1)-c1cc(C(C)C)cc4[n+]1C31c3c(cccc3-n3c5ccccc5c5cc6c(c1c53)N4c1ccccc1C6(C)C)O2.CC(c1ccccc1)c1cc2[n+]3c(c1)-c1cc(C(C)c4ccccc4)cc4[n+]1C31c3c(cccc3-n3c5ccccc5c5cc6c(c1c53)N4c1ccccc1C6(C)C)O2.CC1(C)c2ccccc2N2c3c1cc1c4ccccc4n4c1c3C13c5c(cccc5-4)Oc4cccc([n+]41)-c1cccc2[n+]13.CC1(C)c2ccccc2N2c3c1cc1c4ccccc4n4c1c3C13c5c-4ccc4c6ccccc6n(c54)-c4cc(-c5ccc(-c6ccccc6)cc5)cc([n+]41)-c1cc(-c4ccc(-c5ccccc5)cc4)cc2[n+]13.
What is the InChIKey of 15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene?
The InChIKey is RNLMWQRJVUEVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43N5.C54H40N4O.C44H36N4O.C38H24N4O/c1-67(2)52-21-11-14-24-56(52)71-61-38-47(45-31-27-43(28-32-45)41-17-7-4-8-18-41)36-59-58-35-46(44-29-25-42(26-30-44)40-15-5-3-6-16-40)37-60-70-55-23-13-9-19-48(55)50-33-34-57-62(64(50)70)68(72(58)60,73(59)61)63-65-51(39-53(67)66(63)71)49-20-10-12-22-54(49)69(57)65;1-31(33-16-7-5-8-17-33)35-26-44-45-27-36(32(2)34-18-9-6-10-19-34)29-48-58(45)54-49-43(24-15-25-46(49)59-48)55-41-22-13-11-20-37(41)38-30-40-52(50(54)51(38)55)56(47(28-35)57(44)54)42-23-14-12-21-39(42)53(40,3)4;1-23(2)25-18-34-35-19-26(24(3)4)21-38-48(35)44-39-33(16-11-17-36(39)49-38)45-31-14-9-7-12-27(31)28-22-30-42(40(44)41(28)45)46(37(20-25)47(34)44)32-15-10-8-13-29(32)43(30,5)6;1-37(2)23-11-4-6-13-26(23)40-31-18-8-14-27-28-15-9-19-32-42(28)38(41(27)31)33-29(16-7-17-30(33)43-32)39-25-12-5-3-10-21(25)22-20-24(37)36(40)34(38)35(22)39/h3-39H,1-2H3;5-32H,1-4H3;7-24H,1-6H3;3-20H,1-2H3/q4*+2.
What are the key properties of 15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene?
15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene has a molecular weight of 2880.50 g/mol, XLogP of 44.44, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dimethyl-5,36-bis(1-phenylethyl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;27,27-dimethyl-37,42-bis(4-phenylphenyl)-4,15,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.122,26.01,24.02,14.03,11.04,44.05,10.015,23.016,21.025,34.028,33.039,46.040,45]heptatetraconta-2(14),3(11),5,7,9,12,16,18,20,22(47),23,25,28,30,32,35,37,39(46),40(45),41,43-henicosaene;15,15-dimethyl-5,36-di(propan-2-yl)-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene;15,15-dimethyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene is sourced from PubChem (CID 161012163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).