4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine

C78H82BN3 — CID 163936528

About 4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine

4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine (PubChem CID 163936528) has the molecular formula C78H82BN3 and a molecular weight of 1072.35 g/mol. Its IUPAC name is 4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine.

Molecular Properties

• Compound Name: 4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine
• PubChem CID: 163936528
• Molecular Formula: C78H82BN3
• Molecular Weight: 1072.35 g/mol
• Exact Mass: 1071.66
• IUPAC Name: 4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine
• SMILES: CC(C)(C)c1ccc(-c2ccc(N(c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)c3ccc4c5c3-n3c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc(c63)B5c3cc(C(C)(C)C)cc5c6cc(C(C)(C)C)ccc6n-4c35)cc2)cc1
• InChI: InChI=1S/C78H82BN3/c1-73(2,3)51-27-19-47(20-28-51)49-23-33-57(34-24-49)80(58-35-25-50(26-36-58)48-21-29-52(30-22-48)74(4,5)6)68-40-39-67-69-72(68)82-66-38-32-54(76(10,11)12)42-60(66)62-44-56(78(16,17)18)46-64(71(62)82)79(69)63-45-55(77(13,14)15)43-61-59-41-53(75(7,8)9)31-37-65(59)81(67)70(61)63/h19-46H,1-18H3
• InChIKey: RNHPRROMLMGOKF-UHFFFAOYSA-N
• XLogP: 19.61
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.35
LogP ≤ 5	19.61
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 4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine?

The IUPAC name of 4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine (CID 163936528) is 4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine.

What is the SMILES notation for 4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine?

The canonical SMILES for 4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine is CC(C)(C)c1ccc(-c2ccc(N(c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)c3ccc4c5c3-n3c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc(c63)B5c3cc(C(C)(C)C)cc5c6cc(C(C)(C)C)ccc6n-4c35)cc2)cc1.

What is the InChIKey of 4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine?

The InChIKey is RNHPRROMLMGOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H82BN3/c1-73(2,3)51-27-19-47(20-28-51)49-23-33-57(34-24-49)80(58-35-25-50(26-36-58)48-21-29-52(30-22-48)74(4,5)6)68-40-39-67-69-72(68)82-66-38-32-54(76(10,11)12)42-60(66)62-44-56(78(16,17)18)46-64(71(62)82)79(69)63-45-55(77(13,14)15)43-61-59-41-53(75(7,8)9)31-37-65(59)81(67)70(61)63/h19-46H,1-18H3.

What are the key properties of 4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine?

4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine has a molecular weight of 1072.35 g/mol, XLogP of 19.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,23,28-tetratert-butyl-N,N-bis[4-(4-tert-butylphenyl)phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-15-amine is sourced from PubChem (CID 163936528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).