4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine

C66H80BN3 — CID 176825821

About 4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine

4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine (PubChem CID 176825821) has the molecular formula C66H80BN3 and a molecular weight of 926.20 g/mol. Its IUPAC name is 4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine
• PubChem CID: 176825821
• Molecular Formula: C66H80BN3
• Molecular Weight: 926.20 g/mol
• Exact Mass: 925.64
• IUPAC Name: 4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine
• SMILES: CC(C)(C)c1ccc(N(C2=CC3C4B(c5cc(C(C)(C)C)ccc5N(c5ccc(C(C)(C)C)cc5)C4=C2)c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C66H80BN3/c1-61(2,3)43-19-29-49(30-20-43)68(50-31-21-44(22-32-50)62(4,5)6)53-41-58-60-59(42-53)70(52-35-25-46(26-36-52)64(10,11)12)57-38-28-48(66(16,17)18)40-55(57)67(60)54-39-47(65(13,14)15)27-37-56(54)69(58)51-33-23-45(24-34-51)63(7,8)9/h19-42,58,60H,1-18H3
• InChIKey: XFHNSZLMKZMZMY-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.20
LogP ≤ 5	16.74
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 4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine?

The IUPAC name of 4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine (CID 176825821) is 4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine.

What is the SMILES notation for 4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine?

The canonical SMILES for 4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine is CC(C)(C)c1ccc(N(C2=CC3C4B(c5cc(C(C)(C)C)ccc5N(c5ccc(C(C)(C)C)cc5)C4=C2)c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine?

The InChIKey is XFHNSZLMKZMZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H80BN3/c1-61(2,3)43-19-29-49(30-20-43)68(50-31-21-44(22-32-50)62(4,5)6)53-41-58-60-59(42-53)70(52-35-25-46(26-36-52)64(10,11)12)57-38-28-48(66(16,17)18)40-55(57)67(60)54-39-47(65(13,14)15)27-37-56(54)69(58)51-33-23-45(24-34-51)63(7,8)9/h19-42,58,60H,1-18H3.

What are the key properties of 4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine?

4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine has a molecular weight of 926.20 g/mol, XLogP of 16.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-N,N,8,14-tetrakis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,15(20),16,18-octaen-11-amine is sourced from PubChem (CID 176825821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).