4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene

C56H43BN2OS — CID 174129035

About 4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene

4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene (PubChem CID 174129035) has the molecular formula C56H43BN2OS and a molecular weight of 802.85 g/mol. Its IUPAC name is 4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene.

Molecular Properties

• Compound Name: 4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene
• PubChem CID: 174129035
• Molecular Formula: C56H43BN2OS
• Molecular Weight: 802.85 g/mol
• Exact Mass: 802.32
• IUPAC Name: 4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c2c(cc4c1sc1ccccc14)-c1cc4c(cc1N(c1ccc(-c5ccccc5)cc1)B23)oc1ccccc14
• InChI: InChI=1S/C56H43BN2OS/c1-55(2,3)34-22-25-46-39(26-34)43-27-35(56(4,5)6)28-45-52(43)58(46)53-51-42(30-44-38-17-11-13-19-50(38)61-54(44)53)40-29-41-37-16-10-12-18-48(37)60-49(41)31-47(40)59(57(45)51)36-23-20-33(21-24-36)32-14-8-7-9-15-32/h7-31H,1-6H3
• InChIKey: VTBPUKNUIWJDGM-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.85
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene?

The IUPAC name of 4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene (CID 174129035) is 4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene.

What is the SMILES notation for 4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene?

The canonical SMILES for 4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c2c(cc4c1sc1ccccc14)-c1cc4c(cc1N(c1ccc(-c5ccccc5)cc1)B23)oc1ccccc14.

What is the InChIKey of 4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene?

The InChIKey is VTBPUKNUIWJDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43BN2OS/c1-55(2,3)34-22-25-46-39(26-34)43-27-35(56(4,5)6)28-45-52(43)58(46)53-51-42(30-44-38-17-11-13-19-50(38)61-54(44)53)40-29-41-37-16-10-12-18-48(37)60-49(41)31-47(40)59(57(45)51)36-23-20-33(21-24-36)32-14-8-7-9-15-32/h7-31H,1-6H3.

What are the key properties of 4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene?

4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene has a molecular weight of 802.85 g/mol, XLogP of 14.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-ditert-butyl-39-(4-phenylphenyl)-35-oxa-16-thia-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.028,36.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27,29,31,33,36-octadecaene is sourced from PubChem (CID 174129035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).