15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine

C87H69B2N7O — CID 174140693

About 15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine

15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine (PubChem CID 174140693) has the molecular formula C87H69B2N7O and a molecular weight of 1250.18 g/mol. Its IUPAC name is 15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine.

Molecular Properties

• Compound Name: 15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine
• PubChem CID: 174140693
• Molecular Formula: C87H69B2N7O
• Molecular Weight: 1250.18 g/mol
• Exact Mass: 1249.57
• IUPAC Name: 15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine
• SMILES: Cc1cc2c3c(c1)N1c4ccccc4N4c5cc(N(c6ccccc6)c6ccccc6)cc6c5B(c5cc(-c7ccccc7)c(-c7ccccc7)c7c5N6c5ccc(C(C)(C)C)cc5N7C)c5oc(c1c54)B3c1cc(-c3ccccc3)cc3c1N2c1ccc(C(C)(C)C)cc1N3C
• InChI: InChI=1S/C87H69B2N7O/c1-52-43-71-77-72(44-52)95-65-37-25-26-38-66(65)96-74-50-61(92(59-33-21-13-22-34-59)60-35-23-14-24-36-60)49-73-78(74)89(64-51-62(54-29-17-11-18-30-54)76(55-31-19-12-20-32-55)81-80(64)94(73)68-42-40-58(87(5,6)7)48-70(68)91(81)9)85-83(96)82(95)84(97-85)88(77)63-45-56(53-27-15-10-16-28-53)46-75-79(63)93(71)67-41-39-57(86(2,3)4)47-69(67)90(75)8/h10-51H,1-9H3
• InChIKey: VCGLKSFEJNFBNF-UHFFFAOYSA-N
• XLogP: 19.30
• TPSA: 35.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.18
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	0
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 15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine?

The IUPAC name of 15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine (CID 174140693) is 15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine.

What is the SMILES notation for 15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine?

The canonical SMILES for 15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine is Cc1cc2c3c(c1)N1c4ccccc4N4c5cc(N(c6ccccc6)c6ccccc6)cc6c5B(c5cc(-c7ccccc7)c(-c7ccccc7)c7c5N6c5ccc(C(C)(C)C)cc5N7C)c5oc(c1c54)B3c1cc(-c3ccccc3)cc3c1N2c1ccc(C(C)(C)C)cc1N3C.

What is the InChIKey of 15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine?

The InChIKey is VCGLKSFEJNFBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H69B2N7O/c1-52-43-71-77-72(44-52)95-65-37-25-26-38-66(65)96-74-50-61(92(59-33-21-13-22-34-59)60-35-23-14-24-36-60)49-73-78(74)89(64-51-62(54-29-17-11-18-30-54)76(55-31-19-12-20-32-55)81-80(64)94(73)68-42-40-58(87(5,6)7)48-70(68)91(81)9)85-83(96)82(95)84(97-85)88(77)63-45-56(53-27-15-10-16-28-53)46-75-79(63)93(71)67-41-39-57(86(2,3)4)47-69(67)90(75)8/h10-51H,1-9H3.

What are the key properties of 15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine?

15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine has a molecular weight of 1250.18 g/mol, XLogP of 19.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15,42-ditert-butyl-12,35,45-trimethyl-N,N,9,10,48-pentakis-phenyl-55-oxa-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(18),14,16,20,22,24(53),26,28,30,33(51),34,36,39(44),40,42,46(52),47,49-tricosaen-22-amine is sourced from PubChem (CID 174140693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).