22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene

C48H35N3O+2 — CID 162231798

IUPAC22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene
SMILESCC1(C)c2ccccc2C2c3c1ccc1c3C3(c4c(ccc5c4N4c6c(cccc6C5(C)C)-c5ccccc5-c5ccc[n+]3c54)O1)[n+]1ccccc12
InChIInChI=1S/C48H35N3O/c1-46(2)32-18-8-7-15-31(32)39-36-20-9-10-25-49(36)48-41-37(23-21-33(46)40(39)41)52-38-24-22-35-44(42(38)48)51-43-29(16-11-19-34(43)47(35,3)4)27-13-5-6-14-28(27)30-17-12-26-50(48)45(30)51/h5-26,39H,1-4H3/q+2
InChIKeyCDPLACWOFHGSLH-UHFFFAOYSA-N
MW669.83 g/mol
LogP9.87
Rot. Bonds

About 22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene

22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene (PubChem CID 162231798) has the molecular formula C48H35N3O+2 and a molecular weight of 669.83 g/mol. Its IUPAC name is 22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene.

Molecular Properties

Compound Name22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene
PubChem CID162231798
Molecular FormulaC48H35N3O+2
Molecular Weight669.83 g/mol
Exact Mass669.28
IUPAC Name22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene
SMILESCC1(C)c2ccccc2C2c3c1ccc1c3C3(c4c(ccc5c4N4c6c(cccc6C5(C)C)-c5ccccc5-c5ccc[n+]3c54)O1)[n+]1ccccc12
InChIInChI=1S/C48H35N3O/c1-46(2)32-18-8-7-15-31(32)39-36-20-9-10-25-49(36)48-41-37(23-21-33(46)40(39)41)52-38-24-22-35-44(42(38)48)51-43-29(16-11-19-34(43)47(35,3)4)27-13-5-6-14-28(27)30-17-12-26-50(48)45(30)51/h5-26,39H,1-4H3/q+2
InChIKeyCDPLACWOFHGSLH-UHFFFAOYSA-N
XLogP9.87
TPSA20.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.83
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene with MolForge

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Related Compounds

22,22-dimethyl-27-oxa-4,33-diaza-6,50-diazoniatetradecacyclo[26.22.1.14,17.133,46.01,6.02,26.03,23.05,10.011,16.032,51.034,39.040,45.021,53.050,52]tripentaconta-2(26),3(23),5(10),6,8,11,13,15,17(53),18,20,24,28,30,32(51),34,36,38,40,42,44,46(52),47,49-tetracosaene
CID 158149292
11,11,32,32-tetramethyl-27-oxa-4,39-diaza-6,45-diazoniatridecacyclo[29.14.2.14,12.01,6.02,26.03,23.05,10.017,22.028,46.033,38.039,47.040,45.016,48]octatetraconta-2(26),3(23),5(10),6,8,12,14,16(48),17,19,21,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene
CID 159563891
21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene
CID 158470295
31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene
CID 161116114
5,10-dicyclohexyl-20,20,30,30-tetramethyl-25-oxa-13,37-diaza-2,42-diazoniadodecacyclo[19.18.2.11,8.02,7.03,37.013,41.014,19.024,40.026,39.029,38.031,36.012,42]dotetraconta-2(7),3,5,8(42),9,11,14,16,18,21(41),22,24(40),26(39),27,29(38),31,33,35-octadecaene
CID 158227861
methane;6-methyl-19-oxa-1,6,8,13-tetraza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7(12),8,10,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,37,39-tetraza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33(38),34,36-octadecaene;3-methyl-16-oxa-3,5,10,22-tetraza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4(9),5,7,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,36,38-tetraza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32(37),33,35-octadecaene;6,24,24-trimethyl-19-oxa-1,6,8,13-tetraza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7(12),8,10,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,38,40-tetraza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34(39),35,37-octadecaene
CID 161345209
14,14-dimethyl-34,34-diphenyl-24-oxa-1,7-diaza-9,39-diazoniatridecacyclo[27.11.1.17,15.02,28.03,25.04,9.04,39.05,23.06,20.08,13.033,41.035,40.019,42]dotetraconta-2(28),3(25),5(23),6(20),8(13),9,11,15,17,19(42),21,26,29(41),30,32,35(40),36,38-octadecaene
CID 161159713
16-oxa-1-aza-5,36-diazoniaundecacyclo[19.16.1.14,11.02,20.03,17.04,36.05,10.025,38.026,31.032,37.015,39]nonatriaconta-2(20),3(17),5,7,9,11(39),12,14,18,21(38),22,24,26,28,30,32(37),33,35-octadecaene
CID 159970919
11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene
CID 159752561
31-cyclohexyl-11,11,17,17-tetramethyl-22,28-dioxa-4-aza-6,34-diazoniaundecacyclo[21.11.1.14,12.01,6.02,21.03,18.05,10.07,33.027,35.029,34.016,36]hexatriaconta-2(21),3(18),5(10),6,8,12,14,16(36),19,23(35),24,26,29,31,33-pentadecaene
CID 162248432
methane;4-methyl-13-oxa-4,5,7,19-tetraza-1-azoniadecacyclo[17.16.1.12,8.12,14.03,7.020,25.026,31.032,36.012,38.018,37]octatriaconta-1(35),5,8(38),9,11,14,16,18(37),20,22,24,26,28,30,32(36),33-hexadecaene;10-methyl-19-oxa-1,10,11,13-tetraza-7-azoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-hexadecaene;6-methyl-15-oxa-1,6,7,9-tetraza-35-azoniaundecacyclo[18.16.1.14,10.02,19.03,16.04,35.05,9.024,37.025,30.031,36.014,38]octatriaconta-2(19),3(16),7,10(38),11,13,17,20(37),21,23,25,27,29,31(36),32,34-hexadecaene;6-methyl-15-oxa-6,7,9,35-tetraza-1-azoniaundecacyclo[24.10.1.14,10.02,19.03,16.04,35.05,9.020,25.030,37.031,36.014,38]octatriaconta-1(36),2(19),3(16),7,10(38),11,13,17,20,22,24,26(37),27,29,31,33-hexadecaene;6,20,20-trimethyl-15-oxa-1,6,7,9-tetraza-36-azoniaundecacyclo[19.16.1.14,10.02,19.03,16.04,36.05,9.025,38.026,31.032,37.014,39]nonatriaconta-2(19),3(16),7,10(39),11,13,17,21,23,25(38),26,28,30,32(37),33,35-hexadecaene;6,31,31-trimethyl-15-oxa-1,6,7,9-tetraza-36-azoniaundecacyclo[24.11.1.14,10.02,19.03,16.04,36.05,9.020,25.030,38.032,37.014,39]nonatriaconta-2(19),3(16),7,10(39),11,13,17,20,22,24,26(38),27,29,32(37),33,35-hexadecaene
CID 157128479
14,14-dimethyl-N-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-amine
CID 170656265

Frequently Asked Questions

What is the IUPAC name of 22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene?
The IUPAC name of 22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene (CID 162231798) is 22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene.
What is the SMILES notation for 22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene?
The canonical SMILES for 22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene is CC1(C)c2ccccc2C2c3c1ccc1c3C3(c4c(ccc5c4N4c6c(cccc6C5(C)C)-c5ccccc5-c5ccc[n+]3c54)O1)[n+]1ccccc12.
What is the InChIKey of 22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene?
The InChIKey is CDPLACWOFHGSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3O/c1-46(2)32-18-8-7-15-31(32)39-36-20-9-10-25-49(36)48-41-37(23-21-33(46)40(39)41)52-38-24-22-35-44(42(38)48)51-43-29(16-11-19-34(43)47(35,3)4)27-13-5-6-14-28(27)30-17-12-26-50(48)45(30)51/h5-26,39H,1-4H3/q+2.
What are the key properties of 22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene?
22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene has a molecular weight of 669.83 g/mol, XLogP of 9.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22,32,32-tetramethyl-27-oxa-4-aza-6,45-diazoniatridecacyclo[29.14.2.14,17.01,6.02,26.03,23.05,10.011,16.028,46.033,38.039,47.040,45.021,48]octatetraconta-2(26),3(23),5(10),6,8,11,13,15,17(48),18,20,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene is sourced from PubChem (CID 162231798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).