3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene

C116H77N14O+5 — CID 158227113

About 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene

3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene (PubChem CID 158227113) has the molecular formula C116H77N14O+5 and a molecular weight of 1682.99 g/mol. Its IUPAC name is 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene
• PubChem CID: 158227113
• Molecular Formula: C116H77N14O+5
• Molecular Weight: 1682.99 g/mol
• Exact Mass: 1681.64
• IUPAC Name: 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene
• SMILES: CN1C=CN2c3ccc4c5ccccc5n5c4c3C3(c4c-5cccc4-n4cc(-c5ccc(-c6ccccc6)cc5)c[n+]43)C12.Cc1cc(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c-4cccc2-n2cc(-c3ccc(-c4ccccc4)cc3)c[n+]21.c1ccc(-c2ccc(-c3cn4[n+](c3)C35c6c(cccc6N6c7ccccc7Oc7ccc-4c3c76)-c3cccc[n+]35)cc2)cc1
• InChI: InChI=1S/C39H27N5.C39H24N4O.C38H26N5/c1-24-21-25(2)44-39-36-33(40-22-29(23-41(39)40)28-17-15-27(16-18-28)26-9-4-3-5-10-26)13-8-14-34(36)42-32-12-7-6-11-30(32)31-19-20-35(43(24)44)37(39)38(31)42;1-2-9-25(10-3-1)26-16-18-27(19-17-26)28-23-41-32-20-21-35-38-37(32)39(42(41)24-28)36-29(30-12-6-7-22-40(30)39)11-8-14-33(36)43(38)31-13-4-5-15-34(31)44-35;1-39-20-21-40-31-19-18-29-28-10-5-6-11-30(28)43-33-13-7-12-32-34(33)38(37(39)40,35(31)36(29)43)42-23-27(22-41(32)42)26-16-14-25(15-17-26)24-8-3-2-4-9-24/h3-23H,1-2H3;1-24H;2-23,37H,1H3/q2*+2;+1
• InChIKey: SKWYIFZVLVENTB-UHFFFAOYSA-N
• XLogP: 22.17
• TPSA: 67.93 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1682.99
LogP ≤ 5	22.17
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-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene?

The IUPAC name of 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene (CID 158227113) is 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene.

What is the SMILES notation for 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene?

The canonical SMILES for 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene is CN1C=CN2c3ccc4c5ccccc5n5c4c3C3(c4c-5cccc4-n4cc(-c5ccc(-c6ccccc6)cc5)c[n+]43)C12.Cc1cc(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c-4cccc2-n2cc(-c3ccc(-c4ccccc4)cc3)c[n+]21.c1ccc(-c2ccc(-c3cn4[n+](c3)C35c6c(cccc6N6c7ccccc7Oc7ccc-4c3c76)-c3cccc[n+]35)cc2)cc1.

What is the InChIKey of 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene?

The InChIKey is SKWYIFZVLVENTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N5.C39H24N4O.C38H26N5/c1-24-21-25(2)44-39-36-33(40-22-29(23-41(39)40)28-17-15-27(16-18-28)26-9-4-3-5-10-26)13-8-14-34(36)42-32-12-7-6-11-30(32)31-19-20-35(43(24)44)37(39)38(31)42;1-2-9-25(10-3-1)26-16-18-27(19-17-26)28-23-41-32-20-21-35-38-37(32)39(42(41)24-28)36-29(30-12-6-7-22-40(30)39)11-8-14-33(36)43(38)31-13-4-5-15-34(31)44-35;1-39-20-21-40-31-19-18-29-28-10-5-6-11-30(28)43-33-13-7-12-32-34(33)38(37(39)40,35(31)36(29)43)42-23-27(22-41(32)42)26-16-14-25(15-17-26)24-8-3-2-4-9-24/h3-23H,1-2H3;1-24H;2-23,37H,1H3/q2*+2;+1.

What are the key properties of 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene?

3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene has a molecular weight of 1682.99 g/mol, XLogP of 22.17, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene;3-methyl-25-(4-phenylphenyl)-3,6,17,23-tetraza-27-azonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-dodecaene;4-(4-phenylphenyl)-11-oxa-6,18-diaza-2,29-diazonianonacyclo[16.11.2.11,19.02,6.07,30.010,31.012,17.024,29.023,32]dotriaconta-2,4,7(30),8,10(31),12,14,16,19,21,23(32),24,26,28-tetradecaene is sourced from PubChem (CID 158227113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).