20,25-difluoro-4,9,28-trimethyl-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

C33H27BF2N2 — CID 166014351

About 20,25-difluoro-4,9,28-trimethyl-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

20,25-difluoro-4,9,28-trimethyl-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 166014351) has the molecular formula C33H27BF2N2 and a molecular weight of 500.40 g/mol. Its IUPAC name is 20,25-difluoro-4,9,28-trimethyl-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: 20,25-difluoro-4,9,28-trimethyl-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: 166014351
• Molecular Formula: C33H27BF2N2
• Molecular Weight: 500.40 g/mol
• Exact Mass: 500.22
• IUPAC Name: 20,25-difluoro-4,9,28-trimethyl-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(F)CCCCC1(F)N3c1cccc3c1B2c1cc(C)cc2c4cc(C)ccc4n-3c12
• InChI: InChI=1S/C33H27BF2N2/c1-18-9-10-26-21(13-18)22-14-19(2)16-24-30(22)37(26)27-7-6-8-28-29(27)34(24)25-17-20(3)15-23-31(25)38(28)33(36)12-5-4-11-32(23,33)35/h6-10,13-17H,4-5,11-12H2,1-3H3
• InChIKey: MVKGQWORLRTYJA-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,25-difluoro-4,9,28-trimethyl-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 20,25-difluoro-4,9,28-trimethyl-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 166014351) is 20,25-difluoro-4,9,28-trimethyl-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 20,25-difluoro-4,9,28-trimethyl-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 20,25-difluoro-4,9,28-trimethyl-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(F)CCCCC1(F)N3c1cccc3c1B2c1cc(C)cc2c4cc(C)ccc4n-3c12.

What is the InChIKey of 20,25-difluoro-4,9,28-trimethyl-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 MVKGQWORLRTYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BF2N2/c1-18-9-10-26-21(13-18)22-14-19(2)16-24-30(22)37(26)27-7-6-8-28-29(27)34(24)25-17-20(3)15-23-31(25)38(28)33(36)12-5-4-11-32(23,33)35/h6-10,13-17H,4-5,11-12H2,1-3H3.

What are the key properties of 20,25-difluoro-4,9,28-trimethyl-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?

20,25-difluoro-4,9,28-trimethyl-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 500.40 g/mol, XLogP of 6.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20,25-difluoro-4,9,28-trimethyl-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 166014351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).