12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene

C139H130N15O+7 — CID 157391816

About 12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene

12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene (PubChem CID 157391816) has the molecular formula C139H130N15O+7 and a molecular weight of 2026.67 g/mol. Its IUPAC name is 12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene.

Molecular Properties

• Compound Name: 12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene
• PubChem CID: 157391816
• Molecular Formula: C139H130N15O+7
• Molecular Weight: 2026.67 g/mol
• Exact Mass: 2025.05
• IUPAC Name: 12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene
• SMILES: Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1cccc3[n+]1C21c2c(cccc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)Oc2cccc[n+]21.Cc1cc(C)[n+]2n1-c1cccc3c1C21c2c(cccc2-n2c(C)c(-c4ccc(-c5ccccc5)cc4)c(C)[n+]21)N3c1cc(C(C)C)cc(C(C)C)c1.Cc1cc(C)c(N2c3cccc4c3C3(c5c2cccc5-n2c(C)c(-c5ccc(-c6ccccc6)cc5)c(C)[n+]23)[n+]2c(C)cc(C)n2-4)c(C)c1
• InChI: InChI=1S/C48H46N5O.C47H45N5.C44H39N5/c1-31-44(35-25-23-34(24-26-35)33-16-10-9-11-17-33)32(2)53-48-45-39(18-14-19-40(45)54-43-22-12-13-27-49(43)48)50(41-20-15-21-42(51(41)48)52(31)53)38-29-36(46(3,4)5)28-37(30-38)47(6,7)8;1-28(2)37-25-38(29(3)4)27-39(26-37)48-40-16-12-18-42-45(40)47(51-31(6)24-30(5)49(42)51)46-41(48)17-13-19-43(46)50-32(7)44(33(8)52(47)50)36-22-20-35(21-23-36)34-14-10-9-11-15-34;1-26-23-27(2)43(28(3)24-26)45-36-15-11-17-38-41(36)44(48-30(5)25-29(4)46(38)48)42-37(45)16-12-18-39(42)47-31(6)40(32(7)49(44)47)35-21-19-34(20-22-35)33-13-9-8-10-14-33/h9-30H,1-8H3;9-29H,1-8H3;8-25H,1-7H3/q+3;2*+2
• InChIKey: WNNBYOCPBHBZLF-UHFFFAOYSA-N
• XLogP: 29.25
• TPSA: 70.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2026.67
LogP ≤ 5	29.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene?

The IUPAC name of 12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene (CID 157391816) is 12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene.

What is the SMILES notation for 12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene?

The canonical SMILES for 12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene is Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1cccc3[n+]1C21c2c(cccc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)Oc2cccc[n+]21.Cc1cc(C)[n+]2n1-c1cccc3c1C21c2c(cccc2-n2c(C)c(-c4ccc(-c5ccccc5)cc4)c(C)[n+]21)N3c1cc(C(C)C)cc(C(C)C)c1.Cc1cc(C)c(N2c3cccc4c3C3(c5c2cccc5-n2c(C)c(-c5ccc(-c6ccccc6)cc5)c(C)[n+]23)[n+]2c(C)cc(C)n2-4)c(C)c1.

What is the InChIKey of 12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene?

The InChIKey is WNNBYOCPBHBZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N5O.C47H45N5.C44H39N5/c1-31-44(35-25-23-34(24-26-35)33-16-10-9-11-17-33)32(2)53-48-45-39(18-14-19-40(45)54-43-22-12-13-27-49(43)48)50(41-20-15-21-42(51(41)48)52(31)53)38-29-36(46(3,4)5)28-37(30-38)47(6,7)8;1-28(2)37-25-38(29(3)4)27-39(26-37)48-40-16-12-18-42-45(40)47(51-31(6)24-30(5)49(42)51)46-41(48)17-13-19-43(46)50-32(7)44(33(8)52(47)50)36-22-20-35(21-23-36)34-14-10-9-11-15-34;1-26-23-27(2)43(28(3)24-26)45-36-15-11-17-38-41(36)44(48-30(5)25-29(4)46(38)48)42-37(45)16-12-18-39(42)47-31(6)40(32(7)49(44)47)35-21-19-34(20-22-35)33-13-9-8-10-14-33/h9-30H,1-8H3;9-29H,1-8H3;8-25H,1-7H3/q+3;2*+2.

What are the key properties of 12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene?

12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene has a molecular weight of 2026.67 g/mol, XLogP of 29.25, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,5-ditert-butylphenyl)-3,5-dimethyl-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24,26-triazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;12-[3,5-di(propan-2-yl)phenyl]-3,5,19,21-tetramethyl-4-(4-phenylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene;3,5,19,21-tetramethyl-4-(4-phenylphenyl)-12-(2,4,6-trimethylphenyl)-6,12,18-triaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene is sourced from PubChem (CID 157391816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).