14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

C70H54BN3OS — CID 165169764

About 14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (PubChem CID 165169764) has the molecular formula C70H54BN3OS and a molecular weight of 996.10 g/mol. Its IUPAC name is 14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: 14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 165169764
• Molecular Formula: C70H54BN3OS
• Molecular Weight: 996.10 g/mol
• Exact Mass: 995.41
• IUPAC Name: 14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)cc1-c1ccccc1)c1c(oc4ccc(C(C)(C)C)cc14)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1S2
• InChI: InChI=1S/C70H54BN3OS/c1-69(2,3)46-31-35-62-56(39-46)67-68(75-62)71-57-33-32-50(72(48-22-12-8-13-23-48)49-24-14-9-15-25-49)42-63(57)76-64-41-47(70(4,5)6)40-61(65(64)71)74(67)60-34-30-44(36-53(60)43-20-10-7-11-21-43)45-37-54-51-26-16-18-28-58(51)73-59-29-19-17-27-52(59)55(38-45)66(54)73/h7-42H,1-6H3
• InChIKey: UVNPBWCPUADTPB-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 24.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.10
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of 14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (CID 165169764) is 14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for 14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for 14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is CC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)cc1-c1ccccc1)c1c(oc4ccc(C(C)(C)C)cc14)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1S2.

What is the InChIKey of 14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The InChIKey is UVNPBWCPUADTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54BN3OS/c1-69(2,3)46-31-35-62-56(39-46)67-68(75-62)71-57-33-32-50(72(48-22-12-8-13-23-48)49-24-14-9-15-25-49)42-63(57)76-64-41-47(70(4,5)6)40-61(65(64)71)74(67)60-34-30-44(36-53(60)43-20-10-7-11-21-43)45-37-54-51-26-16-18-28-58(51)73-59-29-19-17-27-52(59)55(38-45)66(54)73/h7-42H,1-6H3.

What are the key properties of 14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine has a molecular weight of 996.10 g/mol, XLogP of 17.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2-phenylphenyl]-11,18-ditert-butyl-N,N-diphenyl-22-oxa-8-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 165169764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).