4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene

C59H63BN2S — CID 174128774

About 4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene

4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene (PubChem CID 174128774) has the molecular formula C59H63BN2S and a molecular weight of 843.05 g/mol. Its IUPAC name is 4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene.

Molecular Properties

• Compound Name: 4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene
• PubChem CID: 174128774
• Molecular Formula: C59H63BN2S
• Molecular Weight: 843.05 g/mol
• Exact Mass: 842.48
• IUPAC Name: 4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)cc5c4N(c4c3c(cc3c4C(C)(C)c4ccccc4-3)-c3ccc4sc6cc(C(C)(C)C)ccc6c4c32)C2(C)CCCCC52C)cc1
• InChI: InChI=1S/C59H63BN2S/c1-54(2,3)34-20-23-37(24-21-34)62-51-39(26-27-46-48(51)40-25-22-35(55(4,5)6)32-47(40)63-46)42-33-41-38-18-14-15-19-43(38)57(10,11)49(41)53-50(42)60(62)45-31-36(56(7,8)9)30-44-52(45)61(53)59(13)29-17-16-28-58(44,59)12/h14-15,18-27,30-33H,16-17,28-29H2,1-13H3
• InChIKey: ZYOYOPTYYHIYKV-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.05
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene?

The IUPAC name of 4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene (CID 174128774) is 4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene.

What is the SMILES notation for 4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene?

The canonical SMILES for 4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)cc5c4N(c4c3c(cc3c4C(C)(C)c4ccccc4-3)-c3ccc4sc6cc(C(C)(C)C)ccc6c4c32)C2(C)CCCCC52C)cc1.

What is the InChIKey of 4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene?

The InChIKey is ZYOYOPTYYHIYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63BN2S/c1-54(2,3)34-20-23-37(24-21-34)62-51-39(26-27-46-48(51)40-25-22-35(55(4,5)6)32-47(40)63-46)42-33-41-38-18-14-15-19-43(38)57(10,11)49(41)53-50(42)60(62)45-31-36(56(7,8)9)30-44-52(45)61(53)59(13)29-17-16-28-58(44,59)12/h14-15,18-27,30-33H,16-17,28-29H2,1-13H3.

What are the key properties of 4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene?

4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene has a molecular weight of 843.05 g/mol, XLogP of 15.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,33-ditert-butyl-39-(4-tert-butylphenyl)-7,12,16,16-tetramethyl-30-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.031,36.013,41]hentetraconta-2,4,6(41),14(40),15(23),17,19,21,24,26(38),27,29(37),31(36),32,34-pentadecaene is sourced from PubChem (CID 174128774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).