15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene

C152H88B4N4O10S2 — CID 160688260

About 15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene

15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene (PubChem CID 160688260) has the molecular formula C152H88B4N4O10S2 and a molecular weight of 2237.78 g/mol. Its IUPAC name is 15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene.

Molecular Properties

• Compound Name: 15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene
• PubChem CID: 160688260
• Molecular Formula: C152H88B4N4O10S2
• Molecular Weight: 2237.78 g/mol
• Exact Mass: 2236.63
• IUPAC Name: 15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene
• SMILES: c1cc2c3c(c1)Oc1cc4oc5ccccc5c4cc1B3c1cc3c(cc1O2)oc1ccccc13.c1cc2c3c(c1)Oc1cc4sc5ccccc5c4cc1B3c1cc3c(cc1O2)sc1ccccc13.c1ccc(-c2cc3cc4c(cc3n2-c2ccccc2)B2c3cc5c(cc3Oc3cccc(c32)O4)cc(-c2ccccc2)n5-c2ccccc2)cc1.c1ccc(-c2cc3cc4c(cc3n2-c2ccccc2)Oc2cccc3c2B4c2cc4cc(-c5ccccc5)n(-c5ccccc5)c4cc2O3)cc1
• InChI: InChI=1S/2C46H29BN2O2.C30H15BO4.C30H15BO2S2/c1-5-14-30(15-6-1)38-24-32-26-44-36(28-40(32)48(38)34-18-9-3-10-19-34)47-37-29-41-33(27-45(37)51-43-23-13-22-42(50-44)46(43)47)25-39(31-16-7-2-8-17-31)49(41)35-20-11-4-12-21-35;1-5-14-30(15-6-1)38-26-32-24-36-44(28-40(32)48(38)34-18-9-3-10-19-34)50-42-22-13-23-43-46(42)47(36)37-25-33-27-39(31-16-7-2-8-17-31)49(35-20-11-4-12-21-35)41(33)29-45(37)51-43;1-3-8-22-16(6-1)18-12-20-28(14-26(18)32-22)34-24-10-5-11-25-30(24)31(20)21-13-19-17-7-2-4-9-23(17)33-27(19)15-29(21)35-25;1-3-10-26-16(6-1)18-12-20-24(14-28(18)34-26)32-22-8-5-9-23-30(22)31(20)21-13-19-17-7-2-4-11-27(17)35-29(19)15-25(21)33-23/h2*1-29H;2*1-15H
• InChIKey: RPBGMYAHIHTKBR-UHFFFAOYSA-N
• XLogP: 32.63
• TPSA: 119.84 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2237.78
LogP ≤ 5	32.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene?

The IUPAC name of 15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene (CID 160688260) is 15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene.

What is the SMILES notation for 15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene?

The canonical SMILES for 15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene is c1cc2c3c(c1)Oc1cc4oc5ccccc5c4cc1B3c1cc3c(cc1O2)oc1ccccc13.c1cc2c3c(c1)Oc1cc4sc5ccccc5c4cc1B3c1cc3c(cc1O2)sc1ccccc13.c1ccc(-c2cc3cc4c(cc3n2-c2ccccc2)B2c3cc5c(cc3Oc3cccc(c32)O4)cc(-c2ccccc2)n5-c2ccccc2)cc1.c1ccc(-c2cc3cc4c(cc3n2-c2ccccc2)Oc2cccc3c2B4c2cc4cc(-c5ccccc5)n(-c5ccccc5)c4cc2O3)cc1.

What is the InChIKey of 15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene?

The InChIKey is RPBGMYAHIHTKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C46H29BN2O2.C30H15BO4.C30H15BO2S2/c1-5-14-30(15-6-1)38-24-32-26-44-36(28-40(32)48(38)34-18-9-3-10-19-34)47-37-29-41-33(27-45(37)51-43-23-13-22-42(50-44)46(43)47)25-39(31-16-7-2-8-17-31)49(41)35-20-11-4-12-21-35;1-5-14-30(15-6-1)38-26-32-24-36-44(28-40(32)48(38)34-18-9-3-10-19-34)50-42-22-13-23-43-46(42)47(36)37-25-33-27-39(31-16-7-2-8-17-31)49(35-20-11-4-12-21-35)41(33)29-45(37)51-43;1-3-8-22-16(6-1)18-12-20-28(14-26(18)32-22)34-24-10-5-11-25-30(24)31(20)21-13-19-17-7-2-4-9-23(17)33-27(19)15-29(21)35-25;1-3-10-26-16(6-1)18-12-20-24(14-28(18)34-26)32-22-8-5-9-23-30(22)31(20)21-13-19-17-7-2-4-11-27(17)35-29(19)15-25(21)33-23/h2*1-29H;2*1-15H.

What are the key properties of 15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene?

15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene has a molecular weight of 2237.78 g/mol, XLogP of 32.63, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-dioxa-11,25-dithia-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;11,15,21,25-tetraoxa-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16(35),17,19,22,24(32),26,28,30,33-pentadecaene;5,6,22,23-tetraphenyl-11,17-dioxa-5,23-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),6,9,12(27),13,15,18,20(24),21,25-undecaene;6,7,21,22-tetraphenyl-11,17-dioxa-7,21-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),5,9,12(27),13,15,18,20(24),22,25-undecaene is sourced from PubChem (CID 160688260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).