4,9-ditert-butyl-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene

C65H61BN2 — CID 174129065

About 4,9-ditert-butyl-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene

4,9-ditert-butyl-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene (PubChem CID 174129065) has the molecular formula C65H61BN2 and a molecular weight of 881.03 g/mol. Its IUPAC name is 4,9-ditert-butyl-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene.

Molecular Properties

• Compound Name: 4,9-ditert-butyl-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene
• PubChem CID: 174129065
• Molecular Formula: C65H61BN2
• Molecular Weight: 881.03 g/mol
• Exact Mass: 880.49
• IUPAC Name: 4,9-ditert-butyl-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c2c(cc4c1C(C)(C)c1ccccc1-4)-c1cc4c(cc1N(c1ccc(-c5ccccc5)cc1)B23)C(C)(C)c1ccccc1C4(C)C
• InChI: InChI=1S/C65H61BN2/c1-61(2,3)40-28-31-55-44(32-40)48-33-41(62(4,5)6)34-54-59(48)67(55)60-57-46(43-22-16-17-23-49(43)65(57,11)12)35-47-45-36-52-53(64(9,10)51-25-19-18-24-50(51)63(52,7)8)37-56(45)68(66(54)58(47)60)42-29-26-39(27-30-42)38-20-14-13-15-21-38/h13-37H,1-12H3
• InChIKey: FZHFCTSOGFNZJR-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.03
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene?

The IUPAC name of 4,9-ditert-butyl-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene (CID 174129065) is 4,9-ditert-butyl-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene.

What is the SMILES notation for 4,9-ditert-butyl-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene?

The canonical SMILES for 4,9-ditert-butyl-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c2c(cc4c1C(C)(C)c1ccccc1-4)-c1cc4c(cc1N(c1ccc(-c5ccccc5)cc1)B23)C(C)(C)c1ccccc1C4(C)C.

What is the InChIKey of 4,9-ditert-butyl-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene?

The InChIKey is FZHFCTSOGFNZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H61BN2/c1-61(2,3)40-28-31-55-44(32-40)48-33-41(62(4,5)6)34-54-59(48)67(55)60-57-46(43-22-16-17-23-49(43)65(57,11)12)35-47-45-36-52-53(64(9,10)51-25-19-18-24-50(51)63(52,7)8)37-56(45)68(66(54)58(47)60)42-29-26-39(27-30-42)38-20-14-13-15-21-38/h13-37H,1-12H3.

What are the key properties of 4,9-ditert-butyl-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene?

4,9-ditert-butyl-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene has a molecular weight of 881.03 g/mol, XLogP of 15.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-ditert-butyl-16,16,29,29,36,36-hexamethyl-40-(4-phenylphenyl)-13,40-diaza-1-boraundecacyclo[23.15.1.12,6.07,12.014,41.015,23.017,22.026,39.028,37.030,35.013,42]dotetraconta-2,4,6(42),7(12),8,10,14(41),15(23),17,19,21,24,26,28(37),30,32,34,38-octadecaene is sourced from PubChem (CID 174129065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).