8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine

C86H66BN3S — CID 177085418

About 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine

8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine (PubChem CID 177085418) has the molecular formula C86H66BN3S and a molecular weight of 1184.37 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine.

Molecular Properties

• Compound Name: 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine
• PubChem CID: 177085418
• Molecular Formula: C86H66BN3S
• Molecular Weight: 1184.37 g/mol
• Exact Mass: 1183.51
• IUPAC Name: 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4ccccc4-c4ccccc4)ccc3B3c4sc5ccc(-c6ccccc6)cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C86H66BN3S/c1-85(2,3)62-40-43-66(44-41-62)89-76-51-61(69-33-20-19-32-68(69)56-24-13-8-14-25-56)38-47-74(76)87-82-77(89)53-67(88(64-28-15-9-16-29-64)65-30-17-10-18-31-65)54-78(82)90(83-73-50-60(55-22-11-7-12-23-55)39-49-79(73)91-84(83)87)75-48-42-63(86(4,5)6)52-72(75)70-45-36-59-35-34-57-26-21-27-58-37-46-71(70)81(59)80(57)58/h7-54H,1-6H3
• InChIKey: GNFADIKXPSMPGK-UHFFFAOYSA-N
• XLogP: 22.61
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.37
LogP ≤ 5	22.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine?

The IUPAC name of 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine (CID 177085418) is 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine.

What is the SMILES notation for 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine?

The canonical SMILES for 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine is CC(C)(C)c1ccc(N2c3cc(-c4ccccc4-c4ccccc4)ccc3B3c4sc5ccc(-c6ccccc6)cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc1.

What is the InChIKey of 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine?

The InChIKey is GNFADIKXPSMPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H66BN3S/c1-85(2,3)62-40-43-66(44-41-62)89-76-51-61(69-33-20-19-32-68(69)56-24-13-8-14-25-56)38-47-74(76)87-82-77(89)53-67(88(64-28-15-9-16-29-64)65-30-17-10-18-31-65)54-78(82)90(83-73-50-60(55-22-11-7-12-23-55)39-49-79(73)91-84(83)87)75-48-42-63(86(4,5)6)52-72(75)70-45-36-59-35-34-57-26-21-27-58-37-46-71(70)81(59)80(57)58/h7-54H,1-6H3.

What are the key properties of 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine?

8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine has a molecular weight of 1184.37 g/mol, XLogP of 22.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N,18-triphenyl-5-(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-11-amine is sourced from PubChem (CID 177085418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).