9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene

C56H46B2N6S — CID 174141151

About 9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene

9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene (PubChem CID 174141151) has the molecular formula C56H46B2N6S and a molecular weight of 856.72 g/mol. Its IUPAC name is 9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene.

Molecular Properties

• Compound Name: 9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene
• PubChem CID: 174141151
• Molecular Formula: C56H46B2N6S
• Molecular Weight: 856.72 g/mol
• Exact Mass: 856.37
• IUPAC Name: 9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene
• SMILES: CCCCc1cc2c3c(c1)N(C)c1ccccc1N3c1cccc3c1B2c1sc2c4c1N3c1ccccc1N4c1cccc3c1B2c1ccc(CCCC)c2c1N3c1ccccc1N2C
• InChI: InChI=1S/C56H46B2N6S/c1-5-7-17-33-31-36-51-47(32-33)59(3)37-19-9-11-21-39(37)61(51)43-25-15-28-46-49(43)58(36)56-54-53-55(65-56)57-35-30-29-34(18-8-6-2)50-52(35)62(40-22-12-10-20-38(40)60(50)4)44-26-16-27-45(48(44)57)63(53)41-23-13-14-24-42(41)64(46)54/h9-16,19-32H,5-8,17-18H2,1-4H3
• InChIKey: NGFUGLWQPXKWJY-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 19.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.72
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene?

The IUPAC name of 9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene (CID 174141151) is 9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene.

What is the SMILES notation for 9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene?

The canonical SMILES for 9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene is CCCCc1cc2c3c(c1)N(C)c1ccccc1N3c1cccc3c1B2c1sc2c4c1N3c1ccccc1N4c1cccc3c1B2c1ccc(CCCC)c2c1N3c1ccccc1N2C.

What is the InChIKey of 9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene?

The InChIKey is NGFUGLWQPXKWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46B2N6S/c1-5-7-17-33-31-36-51-47(32-33)59(3)37-19-9-11-21-39(37)61(51)43-25-15-28-46-49(43)58(36)56-54-53-55(65-56)57-35-30-29-34(18-8-6-2)50-52(35)62(40-22-12-10-20-38(40)60(50)4)44-26-16-27-45(48(44)57)63(53)41-23-13-14-24-42(41)64(46)54/h9-16,19-32H,5-8,17-18H2,1-4H3.

What are the key properties of 9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene?

9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene has a molecular weight of 856.72 g/mol, XLogP of 11.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9,47-dibutyl-12,45-dimethyl-55-thia-12,19,25,32,38,45-hexaza-1,6-diborapentadecacyclo[31.17.1.12,5.16,20.17,11.138,46.03,32.04,25.013,18.026,31.037,51.039,44.019,54.024,53.050,52]pentapentaconta-2,4,7,9,11(54),13,15,17,20(53),21,23,26,28,30,33,35,37(51),39,41,43,46,48,50(52)-tricosaene is sourced from PubChem (CID 174141151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).