4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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

C70H62BN3S2 — CID 176825871

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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 176825871) has the molecular formula C70H62BN3S2 and a molecular weight of 1020.23 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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: 176825871
• Molecular Formula: C70H62BN3S2
• Molecular Weight: 1020.23 g/mol
• Exact Mass: 1019.45
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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(N2c3ccc(C(C)(C)C)cc3B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccc7cccc8c7c6c6c7c(ccc65)sc5cccc-8c57)cc2c43)cc1
• InChI: InChI=1S/C70H62BN3S2/c1-67(2,3)40-20-26-44(27-21-40)72-51-31-24-43(70(10,11)12)36-50(51)71-64-54(72)37-46(38-55(64)74(45-28-22-41(23-29-45)68(4,5)6)65-49-35-42(69(7,8)9)25-33-56(49)76-66(65)71)73-52-30-19-39-15-13-16-47-48-17-14-18-57-60(48)63-58(75-57)34-32-53(73)62(63)61(52)59(39)47/h13-38H,1-12H3
• InChIKey: YDZUFAAHURANMP-UHFFFAOYSA-N
• XLogP: 18.77
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.23
LogP ≤ 5	18.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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 176825871) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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(N2c3ccc(C(C)(C)C)cc3B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(-n5c6ccc7cccc8c7c6c6c7c(ccc65)sc5cccc-8c57)cc2c43)cc1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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 YDZUFAAHURANMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H62BN3S2/c1-67(2,3)40-20-26-44(27-21-40)72-51-31-24-43(70(10,11)12)36-50(51)71-64-54(72)37-46(38-55(64)74(45-28-22-41(23-29-45)68(4,5)6)65-49-35-42(69(7,8)9)25-33-56(49)76-66(65)71)73-52-30-19-39-15-13-16-47-48-17-14-18-57-60(48)63-58(75-57)34-32-53(73)62(63)61(52)59(39)47/h13-38H,1-12H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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?

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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 1020.23 g/mol, XLogP of 18.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(9-thia-14-azaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-yl)-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 176825871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).