4,9-dibutyl-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene

C59H55BN2O2 — CID 174141852

About 4,9-dibutyl-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene

4,9-dibutyl-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene (PubChem CID 174141852) has the molecular formula C59H55BN2O2 and a molecular weight of 834.91 g/mol. Its IUPAC name is 4,9-dibutyl-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene.

Molecular Properties

• Compound Name: 4,9-dibutyl-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene
• PubChem CID: 174141852
• Molecular Formula: C59H55BN2O2
• Molecular Weight: 834.91 g/mol
• Exact Mass: 834.44
• IUPAC Name: 4,9-dibutyl-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene
• SMILES: CCCCc1ccc2c(c1)c1cc(CCCC)cc3c1n2-c1c2c(cc4c1oc1ccccc14)-c1c(ccc4c1oc1ccccc14)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)B23
• InChI: InChI=1S/C59H55BN2O2/c1-8-10-16-35-22-24-47-40(29-35)41-30-36(17-11-9-2)31-46-54(41)61(47)55-53-43(32-42-38-19-13-15-21-51(38)64-57(42)55)52-48(25-23-39-37-18-12-14-20-50(37)63-56(39)52)62(60(46)53)49-33-45-44(28-34(49)3)58(4,5)26-27-59(45,6)7/h12-15,18-25,28-33H,8-11,16-17,26-27H2,1-7H3
• InChIKey: ARTFUIQSFFUNPO-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.91
LogP ≤ 5	15.16
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-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene?

The IUPAC name of 4,9-dibutyl-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene (CID 174141852) is 4,9-dibutyl-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene.

What is the SMILES notation for 4,9-dibutyl-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene?

The canonical SMILES for 4,9-dibutyl-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene is CCCCc1ccc2c(c1)c1cc(CCCC)cc3c1n2-c1c2c(cc4c1oc1ccccc14)-c1c(ccc4c1oc1ccccc14)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)B23.

What is the InChIKey of 4,9-dibutyl-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene?

The InChIKey is ARTFUIQSFFUNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H55BN2O2/c1-8-10-16-35-22-24-47-40(29-35)41-30-36(17-11-9-2)31-46-54(41)61(47)55-53-43(32-42-38-19-13-15-21-51(38)64-57(42)55)52-48(25-23-39-37-18-12-14-20-50(37)63-56(39)52)62(60(46)53)49-33-45-44(28-34(49)3)58(4,5)26-27-59(45,6)7/h12-15,18-25,28-33H,8-11,16-17,26-27H2,1-7H3.

What are the key properties of 4,9-dibutyl-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene?

4,9-dibutyl-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene has a molecular weight of 834.91 g/mol, XLogP of 15.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-dibutyl-39-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,28-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.027,35.029,34.013,41]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(40),26(38),27(35),29,31,33,36-octadecaene is sourced from PubChem (CID 174141852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).