25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine

C59H62BN3O — CID 171448616

About 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine

25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine (PubChem CID 171448616) has the molecular formula C59H62BN3O and a molecular weight of 840.98 g/mol. Its IUPAC name is 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine
• PubChem CID: 171448616
• Molecular Formula: C59H62BN3O
• Molecular Weight: 840.98 g/mol
• Exact Mass: 840.50
• IUPAC Name: 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(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)c4c1c1ccccc1n4C)B3c1cc(C(C)(C)C)ccc1O2
• InChI: InChI=1S/C59H62BN3O/c1-56(2,3)37-21-28-41(29-22-37)62(42-30-23-38(24-31-42)57(4,5)6)49-36-46-54(52-44-17-14-15-18-47(44)61(13)55(49)52)63(43-32-25-39(26-33-43)58(7,8)9)48-19-16-20-51-53(48)60(46)45-35-40(59(10,11)12)27-34-50(45)64-51/h14-36H,1-13H3/i16D
• InChIKey: FYGJWMLEUOWGSE-QNLPYAOMSA-N
• XLogP: 14.40
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.98
LogP ≤ 5	14.40
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-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine?

The IUPAC name of 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine (CID 171448616) is 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine.

What is the SMILES notation for 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine?

The canonical SMILES for 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(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)c4c1c1ccccc1n4C)B3c1cc(C(C)(C)C)ccc1O2.

What is the InChIKey of 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine?

The InChIKey is FYGJWMLEUOWGSE-QNLPYAOMSA-N. The full InChI is InChI=1S/C59H62BN3O/c1-56(2,3)37-21-28-41(29-22-37)62(42-30-23-38(24-31-42)57(4,5)6)49-36-46-54(52-44-17-14-15-18-47(44)61(13)55(49)52)63(43-32-25-39(26-33-43)58(7,8)9)48-19-16-20-51-53(48)60(46)45-35-40(59(10,11)12)27-34-50(45)64-51/h14-36H,1-13H3/i16D.

What are the key properties of 25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine?

25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine has a molecular weight of 840.98 g/mol, XLogP of 14.40, 4 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-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine is sourced from PubChem (CID 171448616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).