25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine

C69H75BN4 — CID 171448824

About 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine

25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine (PubChem CID 171448824) has the molecular formula C69H75BN4 and a molecular weight of 972.21 g/mol. Its IUPAC name is 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine
• PubChem CID: 171448824
• Molecular Formula: C69H75BN4
• Molecular Weight: 972.21 g/mol
• Exact Mass: 971.61
• IUPAC Name: 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine
• SMILES: [2H]c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c5ccccc5n(C)c14)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C69H75BN4/c1-65(2,3)44-24-33-49(34-25-44)72(50-35-26-45(27-36-50)66(4,5)6)60-43-55-63(64-61(60)53-20-17-18-21-56(53)71(64)16)74(52-39-30-47(31-40-52)68(10,11)12)59-23-19-22-58-62(59)70(55)54-42-48(69(13,14)15)32-41-57(54)73(58)51-37-28-46(29-38-51)67(7,8)9/h17-43H,1-16H3/i19D
• InChIKey: JKCLDERBZMGVLN-YUIGOLOMSA-N
• XLogP: 17.37
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.21
LogP ≤ 5	17.37
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 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine?

The IUPAC name of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine (CID 171448824) is 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine.

What is the SMILES notation for 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine?

The canonical SMILES for 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine is [2H]c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c5ccccc5n(C)c14)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine?

The InChIKey is JKCLDERBZMGVLN-YUIGOLOMSA-N. The full InChI is InChI=1S/C69H75BN4/c1-65(2,3)44-24-33-49(34-25-44)72(50-35-26-45(27-36-50)66(4,5)6)60-43-55-63(64-61(60)53-20-17-18-21-56(53)71(64)16)74(52-39-30-47(31-40-52)68(10,11)12)59-23-19-22-58-62(59)70(55)54-42-48(69(13,14)15)32-41-57(54)73(58)51-37-28-46(29-38-51)67(7,8)9/h17-43H,1-16H3/i19D.

What are the key properties of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine?

25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine has a molecular weight of 972.21 g/mol, XLogP of 17.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-deuterio-12-methyl-12,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine is sourced from PubChem (CID 171448824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).