(1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene

C40H56B4N8 — CID 139103330

About (1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene

(1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene (PubChem CID 139103330) has the molecular formula C40H56B4N8 and a molecular weight of 692.19 g/mol. Its IUPAC name is (1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene.

Molecular Properties

• Compound Name: (1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene
• PubChem CID: 139103330
• Molecular Formula: C40H56B4N8
• Molecular Weight: 692.19 g/mol
• Exact Mass: 692.50
• IUPAC Name: (1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene
• SMILES: CC(C)(C)[B@-]12c3cccc(c3)[B@-]3(C(C)(C)C)n4ccc[n+]4[B@-](C(C)(C)C)(c4cccc(c4)[B@-](C(C)(C)C)(n4ccc[n+]41)[n+]1cccn12)n1ccc[n+]13
• InChI: InChI=1S/C40H56B4N8/c1-37(2,3)41-33-19-13-20-34(31-33)43(39(7,8)9)49-27-17-29-51(49)44(40(10,11)12,52-30-18-28-50(43)52)36-22-14-21-35(32-36)42(38(4,5)6,47-25-15-23-45(41)47)48-26-16-24-46(41)48/h13-32H,1-12H3/t41-,42+,43-,44+
• InChIKey: NOGGTKLBKGQKGW-JCIMKDCBSA-N
• XLogP: 3.17
• TPSA: 35.24 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.19
LogP ≤ 5	3.17
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 (1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene?

The IUPAC name of (1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene (CID 139103330) is (1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene.

What is the SMILES notation for (1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene?

The canonical SMILES for (1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene is CC(C)(C)[B@-]12c3cccc(c3)[B@-]3(C(C)(C)C)n4ccc[n+]4[B@-](C(C)(C)C)(c4cccc(c4)[B@-](C(C)(C)C)(n4ccc[n+]41)[n+]1cccn12)n1ccc[n+]13.

What is the InChIKey of (1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene?

The InChIKey is NOGGTKLBKGQKGW-JCIMKDCBSA-N. The full InChI is InChI=1S/C40H56B4N8/c1-37(2,3)41-33-19-13-20-34(31-33)43(39(7,8)9)49-27-17-29-51(49)44(40(10,11)12,52-30-18-28-50(43)52)36-22-14-21-35(32-36)42(38(4,5)6,47-25-15-23-45(41)47)48-26-16-24-46(41)48/h13-32H,1-12H3/t41-,42+,43-,44+.

What are the key properties of (1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene?

(1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene has a molecular weight of 692.19 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene is sourced from PubChem (CID 139103330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).