11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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

C80H86BN3S — CID 165170044

About 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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

11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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 165170044) has the molecular formula C80H86BN3S and a molecular weight of 1132.47 g/mol. Its IUPAC name is 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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: 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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: 165170044
• Molecular Formula: C80H86BN3S
• Molecular Weight: 1132.47 g/mol
• Exact Mass: 1131.66
• IUPAC Name: 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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)c1ccc(N(c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C80H86BN3S/c1-75(2,3)53-29-36-59(37-30-53)82(66-42-33-55(77(7,8)9)45-62(66)51-25-21-19-22-26-51)61-40-41-65-68(50-61)84(67-43-34-56(78(10,11)12)46-63(67)52-27-23-20-24-28-52)70-49-58(80(16,17)18)48-69-72(70)81(65)74-73(64-47-57(79(13,14)15)35-44-71(64)85-74)83(69)60-38-31-54(32-39-60)76(4,5)6/h19-50H,1-18H3
• InChIKey: QSDFZZUOWWSQIF-UHFFFAOYSA-N
• XLogP: 21.57
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.47
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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 165170044) is 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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)c1ccc(N(c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1.

What is the InChIKey of 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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 QSDFZZUOWWSQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H86BN3S/c1-75(2,3)53-29-36-59(37-30-53)82(66-42-33-55(77(7,8)9)45-62(66)51-25-21-19-22-26-51)61-40-41-65-68(50-61)84(67-43-34-56(78(10,11)12)46-63(67)52-27-23-20-24-28-52)70-49-58(80(16,17)18)48-69-72(70)81(65)74-73(64-47-57(79(13,14)15)35-44-71(64)85-74)83(69)60-38-31-54(32-39-60)76(4,5)6/h19-50H,1-18H3.

What are the key properties of 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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?

11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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 1132.47 g/mol, XLogP of 21.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-N,14-bis(4-tert-butylphenyl)-N,8-bis(4-tert-butyl-2-phenylphenyl)-22-thia-8,14-diaza-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 165170044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).