4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine

C50H52BN3 — CID 167419149

About 4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine

4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine (PubChem CID 167419149) has the molecular formula C50H52BN3 and a molecular weight of 705.80 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine
• PubChem CID: 167419149
• Molecular Formula: C50H52BN3
• Molecular Weight: 705.80 g/mol
• Exact Mass: 705.43
• IUPAC Name: 4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cccc5c4N(c4cc(N(c6ccccc6)c6ccccc6)cc2c43)C(C)(C)C5(C)C)cc1
• InChI: InChI=1S/C50H52BN3/c1-47(2,3)33-24-27-37(28-25-33)53-42-29-26-34(48(4,5)6)30-41(42)51-40-23-17-22-39-46(40)54(50(9,10)49(39,7)8)44-32-38(31-43(53)45(44)51)52(35-18-13-11-14-19-35)36-20-15-12-16-21-36/h11-32H,1-10H3
• InChIKey: UNJBHUZOMOMHSG-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.80
LogP ≤ 5	11.57
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-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine?

The IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine (CID 167419149) is 4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine.

What is the SMILES notation for 4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine?

The canonical SMILES for 4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cccc5c4N(c4cc(N(c6ccccc6)c6ccccc6)cc2c43)C(C)(C)C5(C)C)cc1.

What is the InChIKey of 4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine?

The InChIKey is UNJBHUZOMOMHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52BN3/c1-47(2,3)33-24-27-37(28-25-33)53-42-29-26-34(48(4,5)6)30-41(42)51-40-23-17-22-39-46(40)54(50(9,10)49(39,7)8)44-32-38(31-43(53)45(44)51)52(35-18-13-11-14-19-35)36-20-15-12-16-21-36/h11-32H,1-10H3.

What are the key properties of 4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine?

4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine has a molecular weight of 705.80 g/mol, XLogP of 11.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-(4-tert-butylphenyl)-15,15,16,16-tetramethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-11-amine is sourced from PubChem (CID 167419149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).