11-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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

C78H74BN3S — CID 165170016

About 11-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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 165170016) has the molecular formula C78H74BN3S and a molecular weight of 1096.35 g/mol. Its IUPAC name is 11-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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: 165170016
• Molecular Formula: C78H74BN3S
• Molecular Weight: 1096.35 g/mol
• Exact Mass: 1095.57
• IUPAC Name: 11-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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(N(c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2sc3ccc(-c5ccccc5)cc3c2N4c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C78H74BN3S/c1-75(2,3)55-33-38-59(39-34-55)80(66-31-23-22-30-62(66)52-26-18-14-19-27-52)61-42-43-65-68(50-61)82(67-44-37-57(77(7,8)9)47-63(67)53-28-20-15-21-29-53)70-49-58(78(10,11)12)48-69-72(70)79(65)74-73(81(69)60-40-35-56(36-41-60)76(4,5)6)64-46-54(32-45-71(64)83-74)51-24-16-13-17-25-51/h13-50H,1-12H3
• InChIKey: HRTDOWUJPYWBIH-UHFFFAOYSA-N
• XLogP: 20.64
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.35
LogP ≤ 5	20.64
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 11-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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 165170016) is 11-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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(N(c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2sc3ccc(-c5ccccc5)cc3c2N4c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 11-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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 HRTDOWUJPYWBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H74BN3S/c1-75(2,3)55-33-38-59(39-34-55)80(66-31-23-22-30-62(66)52-26-18-14-19-27-52)61-42-43-65-68(50-61)82(67-44-37-57(77(7,8)9)47-63(67)53-28-20-15-21-29-53)70-49-58(78(10,11)12)48-69-72(70)79(65)74-73(81(69)60-40-35-56(36-41-60)76(4,5)6)64-46-54(32-45-71(64)83-74)51-24-16-13-17-25-51/h13-50H,1-12H3.

What are the key properties of 11-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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 1096.35 g/mol, XLogP of 20.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18-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 165170016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).