4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene

C35H33BN2 — CID 166014949

About 4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene

4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene (PubChem CID 166014949) has the molecular formula C35H33BN2 and a molecular weight of 492.48 g/mol. Its IUPAC name is 4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene.

Molecular Properties

• Compound Name: 4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene
• PubChem CID: 166014949
• Molecular Formula: C35H33BN2
• Molecular Weight: 492.48 g/mol
• Exact Mass: 492.27
• IUPAC Name: 4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene
• SMILES: Cc1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cccc3c1B2c1cc(C)cc2c4cc(C)ccc4n-3c12
• InChI: InChI=1S/C35H33BN2/c1-20-11-12-28-23(15-20)24-16-21(2)18-26-32(24)37(28)29-9-8-10-30-31(29)36(26)27-19-22(3)17-25-33(27)38(30)35(5)14-7-6-13-34(25,35)4/h8-12,15-19H,6-7,13-14H2,1-5H3
• InChIKey: QFTDBOPHZZJZHJ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.48
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene?

The IUPAC name of 4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene (CID 166014949) is 4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene.

What is the SMILES notation for 4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene?

The canonical SMILES for 4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene is Cc1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cccc3c1B2c1cc(C)cc2c4cc(C)ccc4n-3c12.

What is the InChIKey of 4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene?

The InChIKey is QFTDBOPHZZJZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BN2/c1-20-11-12-28-23(15-20)24-16-21(2)18-26-32(24)37(28)29-9-8-10-30-31(29)36(26)27-19-22(3)17-25-33(27)38(30)35(5)14-7-6-13-34(25,35)4/h8-12,15-19H,6-7,13-14H2,1-5H3.

What are the key properties of 4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene?

4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene has a molecular weight of 492.48 g/mol, XLogP of 6.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,20,25,28-pentamethyl-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(31),15,17,26(32),27,29-dodecaene is sourced from PubChem (CID 166014949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).