9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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

C94H56B2N8S — CID 174141246

About 9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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

9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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 174141246) has the molecular formula C94H56B2N8S and a molecular weight of 1351.23 g/mol. Its IUPAC name is 9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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: 9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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: 174141246
• Molecular Formula: C94H56B2N8S
• Molecular Weight: 1351.23 g/mol
• Exact Mass: 1350.45
• IUPAC Name: 9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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)N(c2ccccc2)c2cccc5c2N4c2c(ccc4c2B3c2ccc3c6c2N4c2c(-c4ccccc4)sc(-c4ccccc4)c2N6c2ccc4c6c2B3c2ccc(-c3ccccc3)c3c2N6c2c(cccc2N3c2ccccc2)N4c2ccccc2)N5c2ccccc2)cc1
• InChI: InChI=1S/C94H56B2N8S/c1-9-27-57(28-10-1)61-55-70-83-79(56-61)99(64-39-21-7-22-40-64)75-45-25-43-73-87(75)103(83)89-77(97(73)62-35-17-5-18-36-62)53-52-72-81(89)96(70)69-50-49-68-85-86(69)102(72)92-91(93(59-31-13-3-14-32-59)105-94(92)60-33-15-4-16-34-60)101(85)71-51-54-78-90-80(71)95(68)67-48-47-66(58-29-11-2-12-30-58)82-84(67)104(90)88-74(98(78)63-37-19-6-20-38-63)44-26-46-76(88)100(82)65-41-23-8-24-42-65/h1-56H
• InChIKey: WAEOMOIXJCTIMQ-UHFFFAOYSA-N
• XLogP: 22.03
• TPSA: 25.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1351.23
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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 9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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 174141246) is 9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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 9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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 9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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)N(c2ccccc2)c2cccc5c2N4c2c(ccc4c2B3c2ccc3c6c2N4c2c(-c4ccccc4)sc(-c4ccccc4)c2N6c2ccc4c6c2B3c2ccc(-c3ccccc3)c3c2N6c2c(cccc2N3c2ccccc2)N4c2ccccc2)N5c2ccccc2)cc1.

What is the InChIKey of 9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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 WAEOMOIXJCTIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H56B2N8S/c1-9-27-57(28-10-1)61-55-70-83-79(56-61)99(64-39-21-7-22-40-64)75-45-25-43-73-87(75)103(83)89-77(97(73)62-35-17-5-18-36-62)53-52-72-81(89)96(70)69-50-49-68-85-86(69)102(72)92-91(93(59-31-13-3-14-32-59)105-94(92)60-33-15-4-16-34-60)101(85)71-51-54-78-90-80(71)95(68)67-48-47-66(58-29-11-2-12-30-58)82-84(67)104(90)88-74(98(78)63-37-19-6-20-38-63)44-26-46-76(88)100(82)65-41-23-8-24-42-65/h1-56H.

What are the key properties of 9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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?

9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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 1351.23 g/mol, XLogP of 22.03, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9,12,18,25,27,34,40,42-octakis-phenyl-26-thia-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 174141246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).