3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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

C139H90N18O5+8 — CID 161464211

About 3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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 161464211) has the molecular formula C139H90N18O5+8 and a molecular weight of 2092.37 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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: 3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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: 161464211
• Molecular Formula: C139H90N18O5+8
• Molecular Weight: 2092.37 g/mol
• Exact Mass: 2090.73
• IUPAC Name: 3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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(CC#Cc2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.c1cc2c3c(c1)-n1ccc[n+]1C31c3c(cccc3-n3cc(-c4ccc5ccccn45)c[n+]31)O2.c1cc2c3c(c1)Oc1cccc[n+]1C31c3c(cccc3-n3cc(-c4ccc5ccccn45)c[n+]31)O2.c1ccc(-c2ccc(-c3cn4[n+](c3)C35c6c(cccc6-4)Oc4cccc(c43)-n3cc(-c4ccc6ccccn46)c[n+]35)cc2)cc1
• InChI: InChI=1S/C44H30N4O.C39H25N5O.C29H18N4O2.C27H17N5O/c1-28-33(16-10-12-30-21-23-32(24-22-30)31-13-4-3-5-14-31)29(2)48-44-41-37(47(28)48)18-11-19-38(41)49-39-26-25-35-34-15-6-7-17-36(34)46(43(35)42(39)44)40-20-8-9-27-45(40)44;1-2-8-26(9-3-1)27-15-17-28(18-16-27)29-22-41-33-11-6-13-35-37(33)39(43(41)24-29)38-34(12-7-14-36(38)45-35)42-23-30(25-44(39)42)32-20-19-31-10-4-5-21-40(31)32;1-3-15-30-20(7-1)13-14-21(30)19-17-32-22-8-5-9-23-27(22)29(33(32)18-19)28-24(34-23)10-6-11-25(28)35-26-12-2-4-16-31(26)29;1-2-13-28-19(6-1)11-12-20(28)18-16-30-22-8-4-10-24-26(22)27(32(30)17-18)25-21(7-3-9-23(25)33-24)29-14-5-15-31(27)29/h3-9,11,13-15,17-27H,16H2,1-2H3;1-25H;1-18H;1-17H/q4*+2
• InChIKey: FQTFTUQBTVSLIC-UHFFFAOYSA-N
• XLogP: 23.77
• TPSA: 124.93 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2092.37
LogP ≤ 5	23.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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 3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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 161464211) is 3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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 3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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 3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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(CC#Cc2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.c1cc2c3c(c1)-n1ccc[n+]1C31c3c(cccc3-n3cc(-c4ccc5ccccn45)c[n+]31)O2.c1cc2c3c(c1)Oc1cccc[n+]1C31c3c(cccc3-n3cc(-c4ccc5ccccn45)c[n+]31)O2.c1ccc(-c2ccc(-c3cn4[n+](c3)C35c6c(cccc6-4)Oc4cccc(c43)-n3cc(-c4ccc6ccccn46)c[n+]35)cc2)cc1.

What is the InChIKey of 3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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 FQTFTUQBTVSLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O.C39H25N5O.C29H18N4O2.C27H17N5O/c1-28-33(16-10-12-30-21-23-32(24-22-30)31-13-4-3-5-14-31)29(2)48-44-41-37(47(28)48)18-11-19-38(41)49-39-26-25-35-34-15-6-7-17-36(34)46(43(35)42(39)44)40-20-8-9-27-45(40)44;1-2-8-26(9-3-1)27-15-17-28(18-16-27)29-22-41-33-11-6-13-35-37(33)39(43(41)24-29)38-34(12-7-14-36(38)45-35)42-23-30(25-44(39)42)32-20-19-31-10-4-5-21-40(31)32;1-3-15-30-20(7-1)13-14-21(30)19-17-32-22-8-5-9-23-27(22)29(33(32)18-19)28-24(34-23)10-6-11-25(28)35-26-12-2-4-16-31(26)29;1-2-13-28-19(6-1)11-12-20(28)18-16-30-22-8-4-10-24-26(22)27(32(30)17-18)25-21(7-3-9-23(25)33-24)29-14-5-15-31(27)29/h3-9,11,13-15,17-27H,16H2,1-2H3;1-25H;1-18H;1-17H/q4*+2.

What are the key properties of 3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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 2092.37 g/mol, XLogP of 23.77, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[3-(4-phenylphenyl)prop-2-ynyl]-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-indolizin-3-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[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;4-indolizin-3-yl-12-oxa-6,18-diaza-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;4-indolizin-3-yl-20-(4-phenylphenyl)-12-oxa-6,18-diaza-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 161464211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).