18-tert-butyl-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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

C68H59BN2S — CID 176593094

About 18-tert-butyl-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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 176593094) has the molecular formula C68H59BN2S and a molecular weight of 947.11 g/mol. Its IUPAC name is 18-tert-butyl-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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: 176593094
• Molecular Formula: C68H59BN2S
• Molecular Weight: 947.11 g/mol
• Exact Mass: 946.45
• IUPAC Name: 18-tert-butyl-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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: CC(C)(C)c1ccc(-c2ccc3c(c2)B2c4sc5ccc(C(C)(C)C)cc5c4N(c4ccccc4)c4cccc(c42)N3c2ccc(C(C)(C)C)cc2-c2ccc3c4ccccc4c4ccccc4c3c2)cc1
• InChI: InChI=1S/C68H59BN2S/c1-66(2,3)45-30-26-42(27-31-45)43-29-35-59-57(39-43)69-63-60(70(48-18-11-10-12-19-48)64-56-41-47(68(7,8)9)33-37-62(56)72-65(64)69)24-17-25-61(63)71(59)58-36-32-46(67(4,5)6)40-54(58)44-28-34-53-51-22-14-13-20-49(51)50-21-15-16-23-52(50)55(53)38-44/h10-41H,1-9H3
• InChIKey: KVXXZWSJPCBMIA-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.11
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 18-tert-butyl-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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 176593094) is 18-tert-butyl-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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 CC(C)(C)c1ccc(-c2ccc3c(c2)B2c4sc5ccc(C(C)(C)C)cc5c4N(c4ccccc4)c4cccc(c42)N3c2ccc(C(C)(C)C)cc2-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.

What is the InChIKey of 18-tert-butyl-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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 KVXXZWSJPCBMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H59BN2S/c1-66(2,3)45-30-26-42(27-31-45)43-29-35-59-57(39-43)69-63-60(70(48-18-11-10-12-19-48)64-56-41-47(68(7,8)9)33-37-62(56)72-65(64)69)24-17-25-61(63)71(59)58-36-32-46(67(4,5)6)40-54(58)44-28-34-53-51-22-14-13-20-49(51)50-21-15-16-23-52(50)55(53)38-44/h10-41H,1-9H3.

What are the key properties of 18-tert-butyl-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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 947.11 g/mol, XLogP of 17.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-4-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-14-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 176593094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).