11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

C74H57BN4SSe — CID 165169713

About 11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (PubChem CID 165169713) has the molecular formula C74H57BN4SSe and a molecular weight of 1124.14 g/mol. Its IUPAC name is 11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 165169713
• Molecular Formula: C74H57BN4SSe
• Molecular Weight: 1124.14 g/mol
• Exact Mass: 1124.36
• IUPAC Name: 11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4cc(-c5ccncc5)cc(-c5cccnc5)c4)cc1-c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1sc3ccc(-c4cccc5c4CCCC5)cc3c1[Se]2
• InChI: InChI=1S/C74H57BN4SSe/c1-74(2,3)57-44-68-71-70(45-57)81-72-64-43-52(62-27-15-20-49-19-13-14-26-61(49)62)29-33-69(64)80-73(72)75(71)65-31-30-60(78(58-22-9-5-10-23-58)59-24-11-6-12-25-59)46-67(65)79(68)66-32-28-51(42-63(66)50-17-7-4-8-18-50)55-39-54(48-34-37-76-38-35-48)40-56(41-55)53-21-16-36-77-47-53/h4-12,15-18,20-25,27-47H,13-14,19,26H2,1-3H3
• InChIKey: MLXNTLGDKGSBES-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 32.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.14
LogP ≤ 5	15.94
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 11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of 11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (CID 165169713) is 11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for 11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for 11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is CC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4cc(-c5ccncc5)cc(-c5cccnc5)c4)cc1-c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1sc3ccc(-c4cccc5c4CCCC5)cc3c1[Se]2.

What is the InChIKey of 11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The InChIKey is MLXNTLGDKGSBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H57BN4SSe/c1-74(2,3)57-44-68-71-70(45-57)81-72-64-43-52(62-27-15-20-49-19-13-14-26-61(49)62)29-33-69(64)80-73(72)75(71)65-31-30-60(78(58-22-9-5-10-23-58)59-24-11-6-12-25-59)46-67(65)79(68)66-32-28-51(42-63(66)50-17-7-4-8-18-50)55-39-54(48-34-37-76-38-35-48)40-56(41-55)53-21-16-36-77-47-53/h4-12,15-18,20-25,27-47H,13-14,19,26H2,1-3H3.

What are the key properties of 11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1124.14 g/mol, XLogP of 15.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,N-diphenyl-8-[2-phenyl-4-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)phenyl]-18-(5,6,7,8-tetrahydronaphthalen-1-yl)-22-thia-14-selena-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 165169713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).