8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene

C74H57BN2S — CID 177085335

About 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene

8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene (PubChem CID 177085335) has the molecular formula C74H57BN2S and a molecular weight of 1017.16 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene.

Molecular Properties

• Compound Name: 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene
• PubChem CID: 177085335
• Molecular Formula: C74H57BN2S
• Molecular Weight: 1017.16 g/mol
• Exact Mass: 1016.43
• IUPAC Name: 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4ccccc4-c4ccccc4)ccc3B3c4sc5ccc(-c6ccccc6)cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4cccc2c43)cc1
• InChI: InChI=1S/C74H57BN2S/c1-73(2,3)53-33-36-55(37-34-53)76-64-25-16-26-65-70(64)75(62-40-31-52(44-66(62)76)57-24-14-13-23-56(57)47-19-11-8-12-20-47)72-71(61-43-51(32-42-67(61)78-72)46-17-9-7-10-18-46)77(65)63-41-35-54(74(4,5)6)45-60(63)58-38-29-50-28-27-48-21-15-22-49-30-39-59(58)69(50)68(48)49/h7-45H,1-6H3
• InChIKey: DXNRWZGRNANYLO-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.16
LogP ≤ 5	19.14
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 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene?

The IUPAC name of 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene (CID 177085335) is 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene.

What is the SMILES notation for 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene?

The canonical SMILES for 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene is CC(C)(C)c1ccc(N2c3cc(-c4ccccc4-c4ccccc4)ccc3B3c4sc5ccc(-c6ccccc6)cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4cccc2c43)cc1.

What is the InChIKey of 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene?

The InChIKey is DXNRWZGRNANYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H57BN2S/c1-73(2,3)53-33-36-55(37-34-53)76-64-25-16-26-65-70(64)75(62-40-31-52(44-66(62)76)57-24-14-13-23-56(57)47-19-11-8-12-20-47)72-71(61-43-51(32-42-67(61)78-72)46-17-9-7-10-18-46)77(65)63-41-35-54(74(4,5)6)45-60(63)58-38-29-50-28-27-48-21-15-22-49-30-39-59(58)69(50)68(48)49/h7-45H,1-6H3.

What are the key properties of 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene?

8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene has a molecular weight of 1017.16 g/mol, XLogP of 19.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-18-phenyl-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-decaene is sourced from PubChem (CID 177085335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).