20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene

C186H115B11O13S3 — CID 167550763

About 20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene

20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene (PubChem CID 167550763) has the molecular formula C186H115B11O13S3 and a molecular weight of 2773.09 g/mol. Its IUPAC name is 20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene.

Molecular Properties

• Compound Name: 20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene
• PubChem CID: 167550763
• Molecular Formula: C186H115B11O13S3
• Molecular Weight: 2773.09 g/mol
• Exact Mass: 2772.85
• IUPAC Name: 20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene
• SMILES: c1ccc(B2c3ccccc3Oc3c2c2c(c4c3oc3ccccc34)B(c3ccccc3)c3ccccc3O2)cc1.c1ccc(B2c3ccccc3Oc3c2c2c(c4c3oc3ccccc34)Oc3ccccc3B2c2ccccc2)cc1.c1ccc(B2c3ccccc3Oc3c4c(c5c(c32)B(c2ccccc2)c2ccccc2O5)Oc2ccccc2O4)cc1.c1ccc(B2c3ccccc3Oc3c4c(c5c(c32)Oc2ccccc2B5c2ccccc2)B(c2ccccc2)c2ccccc2O4)cc1.c1ccc(B2c3ccccc3Sc3c2c2c(c4c3sc3ccccc34)B(c3ccccc3)c3ccccc3S2)cc1
• InChI: InChI=1S/C42H27B3O3.C36H22B2O4.2C36H22B2O3.C36H22B2S3/c1-4-16-28(17-5-1)43-31-22-10-13-25-34(31)46-40-37(43)38-41(47-35-26-14-11-23-32(35)44(38)29-18-6-2-7-19-29)42-39(40)45(30-20-8-3-9-21-30)33-24-12-15-27-36(33)48-42;1-3-13-23(14-4-1)37-25-17-7-9-19-27(25)39-33-31(37)32-34(36-35(33)41-29-21-11-12-22-30(29)42-36)40-28-20-10-8-18-26(28)38(32)24-15-5-2-6-16-24;1-3-13-23(14-4-1)37-26-18-8-11-21-29(26)40-34-31-25-17-7-10-20-28(25)39-35(31)36-33(32(34)37)38(24-15-5-2-6-16-24)27-19-9-12-22-30(27)41-36;2*1-3-13-23(14-4-1)37-26-18-8-11-21-29(26)40-35-32(37)31-25-17-7-10-20-28(25)39-34(31)36-33(35)38(24-15-5-2-6-16-24)27-19-9-12-22-30(27)41-36/h1-27H;1-22H;3*1-22H
• InChIKey: CJHMKNBISNYEHG-UHFFFAOYSA-N
• XLogP: 24.06
• TPSA: 127.81 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2773.09
LogP ≤ 5	24.06
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 20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene?

The IUPAC name of 20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene (CID 167550763) is 20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene.

What is the SMILES notation for 20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene?

The canonical SMILES for 20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene is c1ccc(B2c3ccccc3Oc3c2c2c(c4c3oc3ccccc34)B(c3ccccc3)c3ccccc3O2)cc1.c1ccc(B2c3ccccc3Oc3c2c2c(c4c3oc3ccccc34)Oc3ccccc3B2c2ccccc2)cc1.c1ccc(B2c3ccccc3Oc3c4c(c5c(c32)B(c2ccccc2)c2ccccc2O5)Oc2ccccc2O4)cc1.c1ccc(B2c3ccccc3Oc3c4c(c5c(c32)Oc2ccccc2B5c2ccccc2)B(c2ccccc2)c2ccccc2O4)cc1.c1ccc(B2c3ccccc3Sc3c2c2c(c4c3sc3ccccc34)B(c3ccccc3)c3ccccc3S2)cc1.

What is the InChIKey of 20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene?

The InChIKey is CJHMKNBISNYEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27B3O3.C36H22B2O4.2C36H22B2O3.C36H22B2S3/c1-4-16-28(17-5-1)43-31-22-10-13-25-34(31)46-40-37(43)38-41(47-35-26-14-11-23-32(35)44(38)29-18-6-2-7-19-29)42-39(40)45(30-20-8-3-9-21-30)33-24-12-15-27-36(33)48-42;1-3-13-23(14-4-1)37-25-17-7-9-19-27(25)39-33-31(37)32-34(36-35(33)41-29-21-11-12-22-30(29)42-36)40-28-20-10-8-18-26(28)38(32)24-15-5-2-6-16-24;1-3-13-23(14-4-1)37-26-18-8-11-21-29(26)40-34-31-25-17-7-10-20-28(25)39-35(31)36-33(32(34)37)38(24-15-5-2-6-16-24)27-19-9-12-22-30(27)41-36;2*1-3-13-23(14-4-1)37-26-18-8-11-21-29(26)40-35-32(37)31-25-17-7-10-20-28(25)39-34(31)36-33(35)38(24-15-5-2-6-16-24)27-19-9-12-22-30(27)41-36/h1-27H;1-22H;3*1-22H.

What are the key properties of 20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene?

20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene has a molecular weight of 2773.09 g/mol, XLogP of 24.06, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 20,23-diphenyl-3,10,13,30-tetraoxa-20,23-diboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene;19,22-diphenyl-9,12,29-trioxa-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trioxa-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;19,29-diphenyl-9,12,22-trithia-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;10,20,23-triphenyl-3,13,30-trioxa-10,20,23-triboraheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4,6,8,11,14,16,18,21,24,26,28-dodecaene is sourced from PubChem (CID 167550763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).