4,9-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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

C59H49BN2O2 — CID 174140473

About 4,9-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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 174140473) has the molecular formula C59H49BN2O2 and a molecular weight of 828.86 g/mol. Its IUPAC name is 4,9-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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: 174140473
• Molecular Formula: C59H49BN2O2
• Molecular Weight: 828.86 g/mol
• Exact Mass: 828.39
• IUPAC Name: 4,9-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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: CCCCc1ccc2c(c1)c1cc(CCCC)cc3c1n2-c1c2c(cc4c1C(C)(C)c1ccccc1-4)-c1cc4c(cc1N(c1ccc(-c5ccccc5)cc1)B23)Oc1ccccc1O4
• InChI: InChI=1S/C59H49BN2O2/c1-5-7-16-36-24-29-49-42(30-36)46-31-37(17-8-6-2)32-48-57(46)61(49)58-55-44(41-20-12-13-21-47(41)59(55,3)4)33-45-43-34-53-54(64-52-23-15-14-22-51(52)63-53)35-50(43)62(60(48)56(45)58)40-27-25-39(26-28-40)38-18-10-9-11-19-38/h9-15,18-35H,5-8,16-17H2,1-4H3
• InChIKey: JCDICEWXQFRKHW-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 26.63 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.86
LogP ≤ 5	14.58
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-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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 174140473) is 4,9-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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 CCCCc1ccc2c(c1)c1cc(CCCC)cc3c1n2-c1c2c(cc4c1C(C)(C)c1ccccc1-4)-c1cc4c(cc1N(c1ccc(-c5ccccc5)cc1)B23)Oc1ccccc1O4.

What is the InChIKey of 4,9-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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 JCDICEWXQFRKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49BN2O2/c1-5-7-16-36-24-29-49-42(30-36)46-31-37(17-8-6-2)32-48-57(46)61(49)58-55-44(41-20-12-13-21-47(41)59(55,3)4)33-45-43-34-53-54(64-52-23-15-14-22-51(52)63-53)35-50(43)62(60(48)56(45)58)40-27-25-39(26-28-40)38-18-10-9-11-19-38/h9-15,18-35H,5-8,16-17H2,1-4H3.

What are the key properties of 4,9-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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 828.86 g/mol, XLogP of 14.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-dibutyl-16,16-dimethyl-40-(4-phenylphenyl)-29,36-dioxa-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 174140473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).