N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine

C64H64BN3O2 — CID 162068314

About N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine

N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine (PubChem CID 162068314) has the molecular formula C64H64BN3O2 and a molecular weight of 918.05 g/mol. Its IUPAC name is N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine.

Molecular Properties

• Compound Name: N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine
• PubChem CID: 162068314
• Molecular Formula: C64H64BN3O2
• Molecular Weight: 918.05 g/mol
• Exact Mass: 917.51
• IUPAC Name: N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine
• SMILES: CC(C)(C)Oc1cc2c3c(c1)N(c1cccc4ccccc14)c1cc4cocc4cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C64H64BN3O2/c1-61(2,3)44-20-26-47(27-21-44)66(48-28-22-45(23-29-48)62(4,5)6)50-32-33-53-57(36-50)67(49-30-24-46(25-31-49)63(7,8)9)58-37-51(70-64(10,11)12)38-59-60(58)65(53)54-34-42-39-69-40-43(42)35-56(54)68(59)55-19-15-17-41-16-13-14-18-52(41)55/h13-40H,1-12H3
• InChIKey: UBBFXQAUFXJHCQ-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 32.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.05
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine?

The IUPAC name of N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine (CID 162068314) is N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine.

What is the SMILES notation for N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine?

The canonical SMILES for N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine is CC(C)(C)Oc1cc2c3c(c1)N(c1cccc4ccccc14)c1cc4cocc4cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine?

The InChIKey is UBBFXQAUFXJHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64BN3O2/c1-61(2,3)44-20-26-47(27-21-44)66(48-28-22-45(23-29-48)62(4,5)6)50-32-33-53-57(36-50)67(49-30-24-46(25-31-49)63(7,8)9)58-37-51(70-64(10,11)12)38-59-60(58)65(53)54-34-42-39-69-40-43(42)35-56(54)68(59)55-19-15-17-41-16-13-14-18-52(41)55/h13-40H,1-12H3.

What are the key properties of N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine?

N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine has a molecular weight of 918.05 g/mol, XLogP of 16.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,8-tris(4-tert-butylphenyl)-11-[(2-methylpropan-2-yl)oxy]-14-naphthalen-1-yl-19-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine is sourced from PubChem (CID 162068314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).