9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene

C70H40B2N8Se — CID 169298495

About 9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene

9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene (PubChem CID 169298495) has the molecular formula C70H40B2N8Se and a molecular weight of 1093.73 g/mol. Its IUPAC name is 9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene.

Molecular Properties

• Compound Name: 9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene
• PubChem CID: 169298495
• Molecular Formula: C70H40B2N8Se
• Molecular Weight: 1093.73 g/mol
• Exact Mass: 1094.27
• IUPAC Name: 9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene
• SMILES: c1ccc(-c2cc3c4c(c2)B2c5ccc6c7c5N(c5ccc8c(c52)N4c2c(cccc2N8)N3)c2c(-c3ccccc3)[se]c(-c3ccccc3)c2N7c2ccc3c4c2B6c2ccc(-c5ccccc5)c5c2N4c2c(cccc2N5)N3)cc1
• InChI: InChI=1S/C70H40B2N8Se/c1-5-15-37(16-6-1)41-35-46-59-53(36-41)75-49-25-13-23-47-63(49)79(59)65-51(73-47)31-34-55-57(65)72(46)45-30-29-44-61-62(45)78(55)68-67(69(39-19-9-3-10-20-39)81-70(68)40-21-11-4-12-22-40)77(61)54-33-32-52-66-56(54)71(44)43-28-27-42(38-17-7-2-8-18-38)58-60(43)80(66)64-48(74-52)24-14-26-50(64)76-58/h1-36,73-76H
• InChIKey: YMRAVKDWWAIKJX-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 61.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.73
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene?

The IUPAC name of 9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene (CID 169298495) is 9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene.

What is the SMILES notation for 9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene?

The canonical SMILES for 9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene is c1ccc(-c2cc3c4c(c2)B2c5ccc6c7c5N(c5ccc8c(c52)N4c2c(cccc2N8)N3)c2c(-c3ccccc3)[se]c(-c3ccccc3)c2N7c2ccc3c4c2B6c2ccc(-c5ccccc5)c5c2N4c2c(cccc2N5)N3)cc1.

What is the InChIKey of 9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene?

The InChIKey is YMRAVKDWWAIKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H40B2N8Se/c1-5-15-37(16-6-1)41-35-46-59-53(36-41)75-49-25-13-23-47-63(49)79(59)65-51(73-47)31-34-55-57(65)72(46)45-30-29-44-61-62(45)78(55)68-67(69(39-19-9-3-10-20-39)81-70(68)40-21-11-4-12-22-40)77(61)54-33-32-52-66-56(54)71(44)43-28-27-42(38-17-7-2-8-18-38)58-60(43)80(66)64-48(74-52)24-14-26-50(64)76-58/h1-36,73-76H.

What are the key properties of 9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene?

9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene has a molecular weight of 1093.73 g/mol, XLogP of 14.12, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene is sourced from PubChem (CID 169298495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).