5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene

C₃₀₀H₁₉₀N₂₆O₁₈+8 — CID 158889081

About 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene

5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene (PubChem CID 158889081) has the molecular formula C₃₀₀H₁₉₀N₂₆O₁₈+8 and a molecular weight of 4446.98 g/mol. Its IUPAC name is 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene.

Molecular Properties

• Compound Name: 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene
• PubChem CID: 158889081
• Molecular Formula: C₃₀₀H₁₉₀N₂₆O₁₈+8
• Molecular Weight: 4446.98 g/mol
• Exact Mass: 4443.47
• IUPAC Name: 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene
• SMILES: CC1=C(c2ccc(-c3ccccc3)cc2)OC2N1c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.CC1=C(c2ccc(-c3ccccc3)cc2)OC2N1c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.CC1=C(c2ccc(-c3ccccc3)cc2)OC2N1c1cccc3c1C21c2c(cccc2-n2c4ccccc4c4ccc[n+]1c42)O3.CC1=C(c2ccc(-c3ccccc3)cc2)OC2N1c1cccc3c1C21c2c(cccc2Oc2cccc[n+]21)O3.c1ccc(-c2ccc(C3=NN4c5cccc6c5C5(c7c(ccc8c9ccccc9n(c78)-c7cccc[n+]75)O6)C4O3)cc2)cc1.c1ccc(-c2ccc(C3=NN4c5cccc6c5C5(c7c(ccc8c9ccccc9n(c78)-c7cccc[n+]75)O6)C4O3)cc2)cc1.c1ccc(-c2ccc(C3=NN4c5cccc6c5C5(c7c(cccc7-n7c8ccccc8c8ccc[n+]5c87)O6)C4O3)cc2)cc1.c1ccc(-c2ccc(C3=NN4c5cccc6c5C5(c7c(cccc7Oc7cccc[n+]75)O6)C4O3)cc2)cc1
• InChI: InChI=1S/3C40H26N3O2.3C38H23N4O2.C34H23N2O3.C32H20N3O3/c1-24-37(27-21-19-26(20-22-27)25-10-3-2-4-11-25)45-39-40-35-31(42(24)39)15-7-17-33(35)44-34-18-8-16-32(36(34)40)43-30-14-6-5-12-28(30)29-13-9-23-41(40)38(29)43;2*1-24-38(27-19-17-26(18-20-27)25-10-3-2-4-11-25)45-39-40-35-31(42(24)39)14-9-15-32(35)44-33-22-21-29-28-12-5-6-13-30(28)43(37(29)36(33)40)34-16-7-8-23-41(34)40;1-2-9-23(10-3-1)24-18-20-25(21-19-24)35-39-42-30-15-7-17-32-34(30)38(37(42)44-35)33-29(14-6-16-31(33)43-32)41-28-13-5-4-11-26(28)27-12-8-22-40(38)36(27)41;2*1-2-9-23(10-3-1)24-16-18-25(19-17-24)36-39-42-29-13-8-14-30-33(29)38(37(42)44-36)34-31(43-30)21-20-27-26-11-4-5-12-28(26)41(35(27)34)32-15-6-7-22-40(32)38;1-21-32(24-18-16-23(17-19-24)22-9-3-2-4-10-22)39-33-34-30-25(36(21)33)11-7-12-26(30)37-27-13-8-14-28(31(27)34)38-29-15-5-6-20-35(29)34;1-2-8-20(9-3-1)21-15-17-22(18-16-21)30-33-35-23-10-6-11-24-28(23)32(31(35)38-30)29-25(36-24)12-7-13-26(29)37-27-14-4-5-19-34(27)32/h3*2-23,39H,1H3;3*1-22,37H;2-20,33H,1H3;1-19,31H/q8*+1
• InChIKey: SMMQVLVXQLYITM-UHFFFAOYSA-N
• XLogP: 61.40
• TPSA: 302.12 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 344
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4446.98
LogP ≤ 5	61.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene?

The IUPAC name of 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene (CID 158889081) is 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene.

What is the SMILES notation for 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene?

The canonical SMILES for 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene is CC1=C(c2ccc(-c3ccccc3)cc2)OC2N1c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.CC1=C(c2ccc(-c3ccccc3)cc2)OC2N1c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.CC1=C(c2ccc(-c3ccccc3)cc2)OC2N1c1cccc3c1C21c2c(cccc2-n2c4ccccc4c4ccc[n+]1c42)O3.CC1=C(c2ccc(-c3ccccc3)cc2)OC2N1c1cccc3c1C21c2c(cccc2Oc2cccc[n+]21)O3.c1ccc(-c2ccc(C3=NN4c5cccc6c5C5(c7c(ccc8c9ccccc9n(c78)-c7cccc[n+]75)O6)C4O3)cc2)cc1.c1ccc(-c2ccc(C3=NN4c5cccc6c5C5(c7c(ccc8c9ccccc9n(c78)-c7cccc[n+]75)O6)C4O3)cc2)cc1.c1ccc(-c2ccc(C3=NN4c5cccc6c5C5(c7c(cccc7-n7c8ccccc8c8ccc[n+]5c87)O6)C4O3)cc2)cc1.c1ccc(-c2ccc(C3=NN4c5cccc6c5C5(c7c(cccc7Oc7cccc[n+]75)O6)C4O3)cc2)cc1.

What is the InChIKey of 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene?

The InChIKey is SMMQVLVXQLYITM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C40H26N3O2.3C38H23N4O2.C34H23N2O3.C32H20N3O3/c1-24-37(27-21-19-26(20-22-27)25-10-3-2-4-11-25)45-39-40-35-31(42(24)39)15-7-17-33(35)44-34-18-8-16-32(36(34)40)43-30-14-6-5-12-28(30)29-13-9-23-41(40)38(29)43;2*1-24-38(27-19-17-26(18-20-27)25-10-3-2-4-11-25)45-39-40-35-31(42(24)39)14-9-15-32(35)44-33-22-21-29-28-12-5-6-13-30(28)43(37(29)36(33)40)34-16-7-8-23-41(34)40;1-2-9-23(10-3-1)24-18-20-25(21-19-24)35-39-42-30-15-7-17-32-34(30)38(37(42)44-35)33-29(14-6-16-31(33)43-32)41-28-13-5-4-11-26(28)27-12-8-22-40(38)36(27)41;2*1-2-9-23(10-3-1)24-16-18-25(19-17-24)36-39-42-29-13-8-14-30-33(29)38(37(42)44-36)34-31(43-30)21-20-27-26-11-4-5-12-28(26)41(35(27)34)32-15-6-7-22-40(32)38;1-21-32(24-18-16-23(17-19-24)22-9-3-2-4-10-22)39-33-34-30-25(36(21)33)11-7-12-26(30)37-27-13-8-14-28(31(27)34)38-29-15-5-6-20-35(29)34;1-2-8-20(9-3-1)21-15-17-22(18-16-21)30-33-35-23-10-6-11-24-28(23)32(31(35)38-30)29-25(36-24)12-7-13-26(29)37-27-14-4-5-19-34(27)32/h3*2-23,39H,1H3;3*1-22,37H;2-20,33H,1H3;1-19,31H/q8*+1.

What are the key properties of 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene?

5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene has a molecular weight of 4446.98 g/mol, XLogP of 61.40, 16 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene is sourced from PubChem (CID 158889081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158889081 — identifiers, structure, computed properties (public domain)

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