3,5-dimethyl-4-(4-phenylphenyl)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene

C₁₂₃H₈₄N₁₂O+6 — CID 159326107

About 3,5-dimethyl-4-(4-phenylphenyl)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene

3,5-dimethyl-4-(4-phenylphenyl)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene (PubChem CID 159326107) has the molecular formula C₁₂₃H₈₄N₁₂O+6 and a molecular weight of 1746.11 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4-phenylphenyl)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-(4-phenylphenyl)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene
• PubChem CID: 159326107
• Molecular Formula: C₁₂₃H₈₄N₁₂O+6
• Molecular Weight: 1746.11 g/mol
• Exact Mass: 1744.69
• IUPAC Name: 3,5-dimethyl-4-(4-phenylphenyl)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene
• SMILES: Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c(cccc2-4)-c2cccc[n+]21.Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c2N3c2ccccc2O4)-c2cccc[n+]21.Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n-3c24)-c2cccc[n+]21
• InChI: InChI=1S/C41H28N4O.2C41H28N4/c1-25-37(29-20-18-28(19-21-29)27-11-4-3-5-12-27)26(2)45-41-38-30(31-13-8-9-24-42(31)41)22-23-36-40(38)43(32-14-6-7-17-35(32)46-36)33-15-10-16-34(39(33)41)44(25)45;1-25-37(29-20-18-28(19-21-29)27-11-4-3-5-12-27)26(2)45-41-38-32(33-15-8-9-24-42(33)41)14-10-17-35(38)43-34-16-7-6-13-30(34)31-22-23-36(44(25)45)39(41)40(31)43;1-25-37(29-20-18-28(19-21-29)27-11-4-3-5-12-27)26(2)45-41-38-32(33-14-8-9-24-42(33)41)23-22-31-30-13-6-7-15-34(30)43(40(31)38)35-16-10-17-36(39(35)41)44(25)45/h3-24H,1-2H3;2*3-24H,1-2H3/q3*+2
• InChIKey: PLFGKZARRVRNDE-UHFFFAOYSA-N
• XLogP: 24.49
• TPSA: 60.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1746.11
LogP ≤ 5	24.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene?

The IUPAC name of 3,5-dimethyl-4-(4-phenylphenyl)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene (CID 159326107) is 3,5-dimethyl-4-(4-phenylphenyl)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene.

What is the SMILES notation for 3,5-dimethyl-4-(4-phenylphenyl)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene?

The canonical SMILES for 3,5-dimethyl-4-(4-phenylphenyl)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene is Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c(cccc2-4)-c2cccc[n+]21.Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c2N3c2ccccc2O4)-c2cccc[n+]21.Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n-3c24)-c2cccc[n+]21.

What is the InChIKey of 3,5-dimethyl-4-(4-phenylphenyl)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene?

The InChIKey is PLFGKZARRVRNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N4O.2C41H28N4/c1-25-37(29-20-18-28(19-21-29)27-11-4-3-5-12-27)26(2)45-41-38-30(31-13-8-9-24-42(31)41)22-23-36-40(38)43(32-14-6-7-17-35(32)46-36)33-15-10-16-34(39(33)41)44(25)45;1-25-37(29-20-18-28(19-21-29)27-11-4-3-5-12-27)26(2)45-41-38-32(33-15-8-9-24-42(33)41)14-10-17-35(38)43-34-16-7-6-13-30(34)31-22-23-36(44(25)45)39(41)40(31)43;1-25-37(29-20-18-28(19-21-29)27-11-4-3-5-12-27)26(2)45-41-38-32(33-14-8-9-24-42(33)41)23-22-31-30-13-6-7-15-34(30)43(40(31)38)35-16-10-17-36(39(35)41)44(25)45/h3-24H,1-2H3;2*3-24H,1-2H3/q3*+2.

What are the key properties of 3,5-dimethyl-4-(4-phenylphenyl)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene?

3,5-dimethyl-4-(4-phenylphenyl)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene has a molecular weight of 1746.11 g/mol, XLogP of 24.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-(4-phenylphenyl)-6,17-diaza-2,28-diazonianonacyclo[15.11.2.11,18.02,6.07,29.010,30.011,16.023,28.022,31]hentriaconta-2,4,7(29),8,10(30),11,13,15,18,20,22(31),23,25,27-tetradecaene;25,27-dimethyl-26-(4-phenylphenyl)-18,24-diaza-2,28-diazonianonacyclo[16.10.2.11,19.02,7.08,29.011,30.012,17.024,28.023,31]hentriaconta-2,4,6,8(29),9,11(30),12,14,16,19,21,23(31),25,27-tetradecaene;26,28-dimethyl-27-(4-phenylphenyl)-12-oxa-19,25-diaza-2,29-diazonianonacyclo[17.10.2.11,20.02,7.08,30.011,31.013,18.025,29.024,32]dotriaconta-2,4,6,8(30),9,11(31),13,15,17,20,22,24(32),26,28-tetradecaene is sourced from PubChem (CID 159326107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159326107 — identifiers, structure, computed properties (public domain)

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