N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C77H74BN3O — CID 176635415

About N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 176635415) has the molecular formula C77H74BN3O and a molecular weight of 1068.27 g/mol. Its IUPAC name is N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 176635415
• Molecular Formula: C77H74BN3O
• Molecular Weight: 1068.27 g/mol
• Exact Mass: 1067.59
• IUPAC Name: N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: CCC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4cccc5c4oc4ccccc45)cc1)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C77H74BN3O/c1-13-77(11,12)56-47-69-72-70(48-56)81(59-35-26-51(27-36-59)62-23-19-24-64-63-22-17-18-25-71(63)82-73(62)64)68-49-61(79(57-37-29-53(30-38-57)74(2,3)4)58-39-31-54(32-40-58)75(5,6)7)43-44-65(68)78(72)66-46-52(50-20-15-14-16-21-50)28-45-67(66)80(69)60-41-33-55(34-42-60)76(8,9)10/h14-49H,13H2,1-12H3
• InChIKey: SQOBRHPLSJGVON-UHFFFAOYSA-N
• XLogP: 20.05
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.27
LogP ≤ 5	20.05
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 N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 176635415) is N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is CCC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4cccc5c4oc4ccccc45)cc1)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1cc(-c3ccccc3)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is SQOBRHPLSJGVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H74BN3O/c1-13-77(11,12)56-47-69-72-70(48-56)81(59-35-26-51(27-36-59)62-23-19-24-64-63-22-17-18-25-71(63)82-73(62)64)68-49-61(79(57-37-29-53(30-38-57)74(2,3)4)58-39-31-54(32-40-58)75(5,6)7)43-44-65(68)78(72)66-46-52(50-20-15-14-16-21-50)28-45-67(66)80(69)60-41-33-55(34-42-60)76(8,9)10/h14-49H,13H2,1-12H3.

What are the key properties of N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 1068.27 g/mol, XLogP of 20.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,14-tris(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-11-(2-methylbutan-2-yl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 176635415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).