4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine

C88H84BN3S — CID 176592891

About 4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine

4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine (PubChem CID 176592891) has the molecular formula C88H84BN3S and a molecular weight of 1226.54 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine
• PubChem CID: 176592891
• Molecular Formula: C88H84BN3S
• Molecular Weight: 1226.54 g/mol
• Exact Mass: 1225.65
• IUPAC Name: 4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine
• SMILES: CC(C)(C)c1cc(-c2ccc(N3c4cc(N(c5ccccc5)c5ccccc5)cc5c4B(c4cc(C(C)(C)C)ccc4N5c4ccc(C(C)(C)C)cc4-c4ccc5c6ccccc6c6ccccc6c5c4)c4sc5ccc(C(C)(C)C)cc5c43)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C88H84BN3S/c1-84(2,3)58-37-43-76(72(50-58)56-36-42-71-69-32-23-22-30-67(69)68-31-24-25-33-70(68)73(71)48-56)92-77-44-38-60(86(7,8)9)52-75(77)89-81-78(53-66(54-79(81)92)90(63-26-18-16-19-27-63)64-28-20-17-21-29-64)91(82-74-51-59(85(4,5)6)39-45-80(74)93-83(82)89)65-40-34-55(35-41-65)57-46-61(87(10,11)12)49-62(47-57)88(13,14)15/h16-54H,1-15H3
• InChIKey: CRHFDXCRVNIRRM-UHFFFAOYSA-N
• XLogP: 23.73
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.54
LogP ≤ 5	23.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine?

The IUPAC name of 4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine (CID 176592891) is 4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine.

What is the SMILES notation for 4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine?

The canonical SMILES for 4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine is CC(C)(C)c1cc(-c2ccc(N3c4cc(N(c5ccccc5)c5ccccc5)cc5c4B(c4cc(C(C)(C)C)ccc4N5c4ccc(C(C)(C)C)cc4-c4ccc5c6ccccc6c6ccccc6c5c4)c4sc5ccc(C(C)(C)C)cc5c43)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine?

The InChIKey is CRHFDXCRVNIRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H84BN3S/c1-84(2,3)58-37-43-76(72(50-58)56-36-42-71-69-32-23-22-30-67(69)68-31-24-25-33-70(68)73(71)48-56)92-77-44-38-60(86(7,8)9)52-75(77)89-81-78(53-66(54-79(81)92)90(63-26-18-16-19-27-63)64-28-20-17-21-29-64)91(82-74-51-59(85(4,5)6)39-45-80(74)93-83(82)89)65-40-34-55(35-41-65)57-46-61(87(10,11)12)49-62(47-57)88(13,14)15/h16-54H,1-15H3.

What are the key properties of 4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine?

4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine has a molecular weight of 1226.54 g/mol, XLogP of 23.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-N,N-diphenyl-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-11-amine is sourced from PubChem (CID 176592891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).