N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(23),16(21),17,19-decaen-5-amine

C86H74BN3S — CID 165170037

About N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(23),16(21),17,19-decaen-5-amine

N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(23),16(21),17,19-decaen-5-amine (PubChem CID 165170037) has the molecular formula C86H74BN3S and a molecular weight of 1192.44 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 165170037
• Molecular Formula: C86H74BN3S
• Molecular Weight: 1192.44 g/mol
• Exact Mass: 1191.57
• IUPAC Name: N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(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(-c4ccccc4)cc4c2B3c2sc3ccc(-c5ccccc5)cc3c2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C86H74BN3S/c1-84(2,3)64-40-44-67(45-41-64)88(74-38-26-25-37-69(74)59-31-19-12-20-32-59)68-46-47-73-77(56-68)89(75-48-42-65(85(4,5)6)54-70(75)60-33-21-13-22-34-60)78-52-63(58-29-17-11-18-30-58)53-79-81(78)87(73)83-82(72-51-62(39-50-80(72)91-83)57-27-15-10-16-28-57)90(79)76-49-43-66(86(7,8)9)55-71(76)61-35-23-14-24-36-61/h10-56H,1-9H3
• InChIKey: ZKOLFDVIEULQLP-UHFFFAOYSA-N
• XLogP: 22.68
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.44
LogP ≤ 5	22.68
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 N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(23),16(21),17,19-decaen-5-amine (CID 165170037) is N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(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(-c4ccccc4)cc4c2B3c2sc3ccc(-c5ccccc5)cc3c2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The InChIKey is ZKOLFDVIEULQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H74BN3S/c1-84(2,3)64-40-44-67(45-41-64)88(74-38-26-25-37-69(74)59-31-19-12-20-32-59)68-46-47-73-77(56-68)89(75-48-42-65(85(4,5)6)54-70(75)60-33-21-13-22-34-60)78-52-63(58-29-17-11-18-30-58)53-79-81(78)87(73)83-82(72-51-62(39-50-80(72)91-83)57-27-15-10-16-28-57)90(79)76-49-43-66(86(7,8)9)55-71(76)61-35-23-14-24-36-61/h10-56H,1-9H3.

What are the key properties of N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(23),16(21),17,19-decaen-5-amine?

N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1192.44 g/mol, XLogP of 22.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-11,18-diphenyl-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(24),10,12,15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 165170037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).