11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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

C82H74BN3S — CID 177085437

About 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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 177085437) has the molecular formula C82H74BN3S and a molecular weight of 1144.39 g/mol. Its IUPAC name is 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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: 177085437
• Molecular Formula: C82H74BN3S
• Molecular Weight: 1144.39 g/mol
• Exact Mass: 1143.57
• IUPAC Name: 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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(N2c3cc(C(C)(C)C)cc4c3B(c3ccc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc3N4c3ccc(C(C)(C)C)cc3-c3ccc4ccc5cccc6ccc3c4c56)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C82H74BN3S/c1-79(2,3)55-34-38-60(39-35-55)85-71-48-58(82(10,11)12)49-72-76(71)83(78-77(85)66-47-57(81(7,8)9)37-45-73(66)87-78)67-43-40-61(84(59-26-17-14-18-27-59)68-29-20-19-28-62(68)51-22-15-13-16-23-51)50-70(67)86(72)69-44-36-56(80(4,5)6)46-65(69)63-41-32-54-31-30-52-24-21-25-53-33-42-64(63)75(54)74(52)53/h13-50H,1-12H3
• InChIKey: GWJVXKFPSSRXRH-UHFFFAOYSA-N
• XLogP: 21.88
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1144.39
LogP ≤ 5	21.88
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 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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 177085437) is 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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(N2c3cc(C(C)(C)C)cc4c3B(c3ccc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc3N4c3ccc(C(C)(C)C)cc3-c3ccc4ccc5cccc6ccc3c4c56)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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 GWJVXKFPSSRXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H74BN3S/c1-79(2,3)55-34-38-60(39-35-55)85-71-48-58(82(10,11)12)49-72-76(71)83(78-77(85)66-47-57(81(7,8)9)37-45-73(66)87-78)67-43-40-61(84(59-26-17-14-18-27-59)68-29-20-19-28-62(68)51-22-15-13-16-23-51)50-70(67)86(72)69-44-36-56(80(4,5)6)46-65(69)63-41-32-54-31-30-52-24-21-25-53-33-42-64(63)75(54)74(52)53/h13-50H,1-12H3.

What are the key properties of 11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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 1144.39 g/mol, XLogP of 21.88, 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-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N-phenyl-N-(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 177085437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).