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

C61H62BN3S — CID 176593108

About 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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 176593108) has the molecular formula C61H62BN3S and a molecular weight of 880.07 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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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: 176593108
• Molecular Formula: C61H62BN3S
• Molecular Weight: 880.07 g/mol
• Exact Mass: 879.48
• IUPAC Name: 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-(4-propan-2-ylphenyl)-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(C(C)C)cc3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C61H62BN3S/c1-13-61(10,11)42-25-31-52-48(36-42)62-56-53(64(43-27-21-38(22-28-43)37(2)3)57-47-35-41(60(7,8)9)26-32-55(47)66-58(57)62)19-16-20-54(56)65(52)51-30-24-40(59(4,5)6)34-45(51)39-23-29-50-46(33-39)44-17-14-15-18-49(44)63(50)12/h14-37H,13H2,1-12H3
• InChIKey: WHANESACFXQQOO-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.07
LogP ≤ 5	15.70
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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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 176593108) is 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-(2-methylbutan-2-yl)-14-(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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(C(C)C)cc3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2c(c1)c1ccccc1n2C.

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-propan-2-ylphenyl)-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 WHANESACFXQQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H62BN3S/c1-13-61(10,11)42-25-31-52-48(36-42)62-56-53(64(43-27-21-38(22-28-43)37(2)3)57-47-35-41(60(7,8)9)26-32-55(47)66-58(57)62)19-16-20-54(56)65(52)51-30-24-40(59(4,5)6)34-45(51)39-23-29-50-46(33-39)44-17-14-15-18-49(44)63(50)12/h14-37H,13H2,1-12H3.

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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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 880.07 g/mol, XLogP of 15.70, 6 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-propan-2-ylphenyl)-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 176593108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).