14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine

C76H73BN4 — CID 167394404

About 14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine

14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine (PubChem CID 167394404) has the molecular formula C76H73BN4 and a molecular weight of 1053.26 g/mol. Its IUPAC name is 14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine.

Molecular Properties

• Compound Name: 14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine
• PubChem CID: 167394404
• Molecular Formula: C76H73BN4
• Molecular Weight: 1053.26 g/mol
• Exact Mass: 1052.59
• IUPAC Name: 14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc1c42)C(C)(C)CC3(C)C
• InChI: InChI=1S/C76H73BN4/c1-51-43-53(73(2,3)4)37-41-66(51)80-69-49-63-62(75(8,9)50-76(63,10)11)48-65(69)77-64-40-39-59(78(55-29-19-13-20-30-55)56-31-21-14-22-32-56)45-68(64)81(67-42-38-54(74(5,6)7)44-61(67)52-27-17-12-18-28-52)71-47-60(46-70(80)72(71)77)79(57-33-23-15-24-34-57)58-35-25-16-26-36-58/h12-49H,50H2,1-11H3
• InChIKey: YBZQHDUUFQTROE-UHFFFAOYSA-N
• XLogP: 19.24
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.26
LogP ≤ 5	19.24
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 14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine?

The IUPAC name of 14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine (CID 167394404) is 14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine.

What is the SMILES notation for 14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine?

The canonical SMILES for 14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine is Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc1c42)C(C)(C)CC3(C)C.

What is the InChIKey of 14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine?

The InChIKey is YBZQHDUUFQTROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H73BN4/c1-51-43-53(73(2,3)4)37-41-66(51)80-69-49-63-62(75(8,9)50-76(63,10)11)48-65(69)77-64-40-39-59(78(55-29-19-13-20-30-55)56-31-21-14-22-32-56)45-68(64)81(67-42-38-54(74(5,6)7)44-61(67)52-27-17-12-18-28-52)71-47-60(46-70(80)72(71)77)79(57-33-23-15-24-34-57)58-35-25-16-26-36-58/h12-49H,50H2,1-11H3.

What are the key properties of 14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine?

14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine has a molecular weight of 1053.26 g/mol, XLogP of 19.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2-methylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-N,5-N,11-N,11-N-tetraphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene-5,11-diamine is sourced from PubChem (CID 167394404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).