18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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

C63H66BN3S — CID 176593197

About 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 176593197) has the molecular formula C63H66BN3S and a molecular weight of 908.12 g/mol. Its IUPAC name is 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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: 176593197
• Molecular Formula: C63H66BN3S
• Molecular Weight: 908.12 g/mol
• Exact Mass: 907.51
• IUPAC Name: 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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)c1ccc(N2c3cccc4c3B(c3cc(C(C)(C)CC)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccc4c(c3)c3ccccc3n4C)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C63H66BN3S/c1-14-62(9,10)40-24-29-44(30-25-40)66-54-21-18-22-55-57(54)64(59-58(66)48-37-42(61(6,7)8)28-34-56(48)68-59)49-38-43(63(11,12)15-2)27-33-53(49)67(55)52-32-26-41(60(3,4)5)36-46(52)39-23-31-51-47(35-39)45-19-16-17-20-50(45)65(51)13/h16-38H,14-15H2,1-13H3
• InChIKey: GGNWTXIZRKLILZ-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.12
LogP ≤ 5	16.27
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 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 176593197) is 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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)c1ccc(N2c3cccc4c3B(c3cc(C(C)(C)CC)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccc4c(c3)c3ccccc3n4C)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 GGNWTXIZRKLILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66BN3S/c1-14-62(9,10)40-24-29-44(30-25-40)66-54-21-18-22-55-57(54)64(59-58(66)48-37-42(61(6,7)8)28-34-56(48)68-59)49-38-43(63(11,12)15-2)27-33-53(49)67(55)52-32-26-41(60(3,4)5)36-46(52)39-23-31-51-47(35-39)45-19-16-17-20-50(45)65(51)13/h16-38H,14-15H2,1-13H3.

What are the key properties of 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 908.12 g/mol, XLogP of 16.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-[4-(2-methylbutan-2-yl)phenyl]-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 176593197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).