3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene

C135H90N14O2+6 — CID 157284613

About 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene

3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene (PubChem CID 157284613) has the molecular formula C135H90N14O2+6 and a molecular weight of 1940.30 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene
• PubChem CID: 157284613
• Molecular Formula: C135H90N14O2+6
• Molecular Weight: 1940.30 g/mol
• Exact Mass: 1938.73
• IUPAC Name: 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene
• SMILES: Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1ccc3c4c1C21c2c(cccc2N4c2ccccc2O3)Oc2cccc[n+]21.Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c-4ccc3c4ccccc4n(c23)-c2cccc[n+]21.Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n-3c24)-n2c3ccccc3c3ccc[n+]1c32
• InChI: InChI=1S/2C47H31N5.C41H28N4O2/c1-28-42(32-23-21-31(22-24-32)30-12-4-3-5-13-30)29(2)52-47-43-39(19-10-20-41(43)51(28)52)49-37-17-8-6-14-33(37)35-25-26-40(44(47)45(35)49)50-38-18-9-7-15-34(38)36-16-11-27-48(47)46(36)50;1-28-42(32-21-19-31(20-22-32)30-12-4-3-5-13-30)29(2)52-47-43-39(49-37-16-8-6-14-33(37)35-24-26-40(51(28)52)44(47)45(35)49)25-23-36-34-15-7-9-17-38(34)50(46(36)43)41-18-10-11-27-48(41)47;1-25-37(29-20-18-28(19-21-29)27-11-4-3-5-12-27)26(2)45-41-38-31(14-10-16-34(38)47-36-17-8-9-24-42(36)41)43-30-13-6-7-15-33(30)46-35-23-22-32(44(25)45)39(41)40(35)43/h2*3-27H,1-2H3;3-24H,1-2H3/q3*+2
• InChIKey: ZOKZRTALIZSWSJ-UHFFFAOYSA-N
• XLogP: 27.48
• TPSA: 79.49 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1940.30
LogP ≤ 5	27.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene?

The IUPAC name of 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene (CID 157284613) is 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene.

What is the SMILES notation for 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene?

The canonical SMILES for 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene is Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1ccc3c4c1C21c2c(cccc2N4c2ccccc2O3)Oc2cccc[n+]21.Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c-4ccc3c4ccccc4n(c23)-c2cccc[n+]21.Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n-3c24)-n2c3ccccc3c3ccc[n+]1c32.

What is the InChIKey of 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene?

The InChIKey is ZOKZRTALIZSWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H31N5.C41H28N4O2/c1-28-42(32-23-21-31(22-24-32)30-12-4-3-5-13-30)29(2)52-47-43-39(19-10-20-41(43)51(28)52)49-37-17-8-6-14-33(37)35-25-26-40(44(47)45(35)49)50-38-18-9-7-15-34(38)36-16-11-27-48(47)46(36)50;1-28-42(32-21-19-31(20-22-32)30-12-4-3-5-13-30)29(2)52-47-43-39(49-37-16-8-6-14-33(37)35-24-26-40(51(28)52)44(47)45(35)49)25-23-36-34-15-7-9-17-38(34)50(46(36)43)41-18-10-11-27-48(41)47;1-25-37(29-20-18-28(19-21-29)27-11-4-3-5-12-27)26(2)45-41-38-31(14-10-16-34(38)47-36-17-8-9-24-42(36)41)43-30-13-6-7-15-33(30)46-35-23-22-32(44(25)45)39(41)40(35)43/h2*3-27H,1-2H3;3-24H,1-2H3/q3*+2.

What are the key properties of 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene?

3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene has a molecular weight of 1940.30 g/mol, XLogP of 27.48, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene;3,5-dimethyl-4-(4-phenylphenyl)-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaene;31,33-dimethyl-32-(4-phenylphenyl)-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaene is sourced from PubChem (CID 157284613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).