5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine

C74H80BN3O — CID 176721951

About 5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine

5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine (PubChem CID 176721951) has the molecular formula C74H80BN3O and a molecular weight of 1043.32 g/mol. Its IUPAC name is 5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine.

Molecular Properties

• Compound Name: 5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine
• PubChem CID: 176721951
• Molecular Formula: C74H80BN3O
• Molecular Weight: 1043.32 g/mol
• Exact Mass: 1042.67
• IUPAC Name: 5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2N(c2ccccc2)c2ccc3c4c2c2cc(C(C)(C)C)ccc2n4B2c4oc5c(C(C)(C)C)cc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc-3c42)c([2H])c1[2H]
• InChI: InChI=1S/C74H80BN3O/c1-69(2,3)46-29-33-52(34-30-46)77-62-44-50(73(13,14)15)41-55-53-35-38-61(76(51-27-23-20-24-28-51)59-36-31-47(70(4,5)6)39-54(59)45-25-21-19-22-26-45)63-56-40-48(71(7,8)9)32-37-60(56)78(65(53)63)75(64(55)62)68-66(77)57-42-49(72(10,11)12)43-58(67(57)79-68)74(16,17)18/h19-44H,1-18H3/i19D,21D,22D,25D,26D
• InChIKey: LPNHXRWAANSFNE-PRJHUIGFSA-N
• XLogP: 19.88
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.32
LogP ≤ 5	19.88
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 5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine?

The IUPAC name of 5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine (CID 176721951) is 5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine.

What is the SMILES notation for 5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine?

The canonical SMILES for 5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2N(c2ccccc2)c2ccc3c4c2c2cc(C(C)(C)C)ccc2n4B2c4oc5c(C(C)(C)C)cc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc-3c42)c([2H])c1[2H].

What is the InChIKey of 5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine?

The InChIKey is LPNHXRWAANSFNE-PRJHUIGFSA-N. The full InChI is InChI=1S/C74H80BN3O/c1-69(2,3)46-29-33-52(34-30-46)77-62-44-50(73(13,14)15)41-55-53-35-38-61(76(51-27-23-20-24-28-51)59-36-31-47(70(4,5)6)39-54(59)45-25-21-19-22-26-45)63-56-40-48(71(7,8)9)32-37-60(56)78(65(53)63)75(64(55)62)68-66(77)57-42-49(72(10,11)12)43-58(67(57)79-68)74(16,17)18/h19-44H,1-18H3/i19D,21D,22D,25D,26D.

What are the key properties of 5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine?

5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine has a molecular weight of 1043.32 g/mol, XLogP of 19.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,14,24-tetratert-butyl-N-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-11-(4-tert-butylphenyl)-N-phenyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4(9),5,7,12,14,16(29),17(30),18,20,22(27),23,25-tridecaen-20-amine is sourced from PubChem (CID 176721951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).