6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine

C65H64BN3 — CID 174142057

About 6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine

6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine (PubChem CID 174142057) has the molecular formula C65H64BN3 and a molecular weight of 898.06 g/mol. Its IUPAC name is 6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine.

Molecular Properties

• Compound Name: 6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine
• PubChem CID: 174142057
• Molecular Formula: C65H64BN3
• Molecular Weight: 898.06 g/mol
• Exact Mass: 897.52
• IUPAC Name: 6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine
• SMILES: CCCCc1ccc2c(c1)c1cc(CCCC)cc3c1n2-c1cc(-c2ccccc2)cc2c1B3N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2
• InChI: InChI=1S/C65H64BN3/c1-8-10-21-44-29-32-58-52(36-44)54-37-45(22-11-9-2)38-57-63(54)68(58)61-40-47(46-23-15-12-16-24-46)39-53-51-31-30-50(67(48-25-17-13-18-26-48)49-27-19-14-20-28-49)41-60(51)69(66(57)62(53)61)59-42-56-55(35-43(59)3)64(4,5)33-34-65(56,6)7/h12-20,23-32,35-42H,8-11,21-22,33-34H2,1-7H3
• InChIKey: GYBICYDMAFDYRT-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.06
LogP ≤ 5	16.50
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 6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine?

The IUPAC name of 6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine (CID 174142057) is 6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine.

What is the SMILES notation for 6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine?

The canonical SMILES for 6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine is CCCCc1ccc2c(c1)c1cc(CCCC)cc3c1n2-c1cc(-c2ccccc2)cc2c1B3N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.

What is the InChIKey of 6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine?

The InChIKey is GYBICYDMAFDYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H64BN3/c1-8-10-21-44-29-32-58-52(36-44)54-37-45(22-11-9-2)38-57-63(54)68(58)61-40-47(46-23-15-12-16-24-46)39-53-51-31-30-50(67(48-25-17-13-18-26-48)49-27-19-14-20-28-49)41-60(51)69(66(57)62(53)61)59-42-56-55(35-43(59)3)64(4,5)33-34-65(56,6)7/h12-20,23-32,35-42H,8-11,21-22,33-34H2,1-7H3.

What are the key properties of 6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine?

6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine has a molecular weight of 898.06 g/mol, XLogP of 16.50, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-dibutyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N,24-triphenyl-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,16(21),17,19,22(26),23-dodecaen-18-amine is sourced from PubChem (CID 174142057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).