4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C39H28BN3 — CID 165100088

About 4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 165100088) has the molecular formula C39H28BN3 and a molecular weight of 549.49 g/mol. Its IUPAC name is 4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 165100088
• Molecular Formula: C39H28BN3
• Molecular Weight: 549.49 g/mol
• Exact Mass: 549.24
• IUPAC Name: 4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• SMILES: Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1cc(-c2ccccn2)cc2c1B3c1cc(C)cc3c4cc(C)ccc4n-2c13
• InChI: InChI=1S/C39H28BN3/c1-21-8-10-33-26(13-21)28-15-23(3)17-30-38(28)42(33)35-19-25(32-7-5-6-12-41-32)20-36-37(35)40(30)31-18-24(4)16-29-27-14-22(2)9-11-34(27)43(36)39(29)31/h5-20H,1-4H3
• InChIKey: JWCVAEFFGSURJV-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.49
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 165100088) is 4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1cc(-c2ccccn2)cc2c1B3c1cc(C)cc3c4cc(C)ccc4n-2c13.

What is the InChIKey of 4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is JWCVAEFFGSURJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28BN3/c1-21-8-10-33-26(13-21)28-15-23(3)17-30-38(28)42(33)35-19-25(32-7-5-6-12-41-32)20-36-37(35)40(30)31-18-24(4)16-29-27-14-22(2)9-11-34(27)43(36)39(29)31/h5-20H,1-4H3.

What are the key properties of 4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 549.49 g/mol, XLogP of 7.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,23,28-tetramethyl-16-pyridin-2-yl-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),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 165100088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).