18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene

C77H77BN2S — CID 176593033

About 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene

18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene (PubChem CID 176593033) has the molecular formula C77H77BN2S and a molecular weight of 1073.36 g/mol. Its IUPAC name is 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene.

Molecular Properties

• Compound Name: 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene
• PubChem CID: 176593033
• Molecular Formula: C77H77BN2S
• Molecular Weight: 1073.36 g/mol
• Exact Mass: 1072.59
• IUPAC Name: 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene
• SMILES: CCC(C)(C)c1ccc2c(c1)B1c3sc4ccc(C(C)(C)C)cc4c3N(c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C77H77BN2S/c1-16-77(14,15)52-32-38-66-64(46-52)78-70-67(79(71-63-45-51(74(5,6)7)33-39-69(63)81-72(71)78)55-34-28-47(29-35-55)49-40-53(75(8,9)10)43-54(41-49)76(11,12)13)26-21-27-68(70)80(66)65-37-31-50(73(2,3)4)44-61(65)48-30-36-60-58-24-18-17-22-56(58)57-23-19-20-25-59(57)62(60)42-48/h17-46H,16H2,1-15H3
• InChIKey: BHLUELACWBQQGT-UHFFFAOYSA-N
• XLogP: 20.66
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.36
LogP ≤ 5	20.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene?

The IUPAC name of 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene (CID 176593033) is 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene.

What is the SMILES notation for 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene?

The canonical SMILES for 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene is CCC(C)(C)c1ccc2c(c1)B1c3sc4ccc(C(C)(C)C)cc4c3N(c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene?

The InChIKey is BHLUELACWBQQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H77BN2S/c1-16-77(14,15)52-32-38-66-64(46-52)78-70-67(79(71-63-45-51(74(5,6)7)33-39-69(63)81-72(71)78)55-34-28-47(29-35-55)49-40-53(75(8,9)10)43-54(41-49)76(11,12)13)26-21-27-68(70)80(66)65-37-31-50(73(2,3)4)44-61(65)48-30-36-60-58-24-18-17-22-56(58)57-23-19-20-25-59(57)62(60)42-48/h17-46H,16H2,1-15H3.

What are the key properties of 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene?

18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene has a molecular weight of 1073.36 g/mol, XLogP of 20.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-4-(2-methylbutan-2-yl)-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-decaene is sourced from PubChem (CID 176593033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).