4-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile

C41H28BN3 — CID 165023335

About 4-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile

4-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile (PubChem CID 165023335) has the molecular formula C41H28BN3 and a molecular weight of 573.51 g/mol. Its IUPAC name is 4-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile
• PubChem CID: 165023335
• Molecular Formula: C41H28BN3
• Molecular Weight: 573.51 g/mol
• Exact Mass: 573.24
• IUPAC Name: 4-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile
• SMILES: Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1cc(-c2ccc(C#N)cc2)cc2c1B3c1cc(C)cc3c4cc(C)ccc4n-2c13
• InChI: InChI=1S/C41H28BN3/c1-22-5-11-35-29(13-22)31-15-24(3)17-33-40(31)44(35)37-19-28(27-9-7-26(21-43)8-10-27)20-38-39(37)42(33)34-18-25(4)16-32-30-14-23(2)6-12-36(30)45(38)41(32)34/h5-20H,1-4H3
• InChIKey: RTNHODUZJTXICV-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	7.80
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-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile?

The IUPAC name of 4-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile (CID 165023335) is 4-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile.

What is the SMILES notation for 4-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile?

The canonical SMILES for 4-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1cc(-c2ccc(C#N)cc2)cc2c1B3c1cc(C)cc3c4cc(C)ccc4n-2c13.

What is the InChIKey of 4-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile?

The InChIKey is RTNHODUZJTXICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28BN3/c1-22-5-11-35-29(13-22)31-15-24(3)17-33-40(31)44(35)37-19-28(27-9-7-26(21-43)8-10-27)20-38-39(37)42(33)34-18-25(4)16-32-30-14-23(2)6-12-36(30)45(38)41(32)34/h5-20H,1-4H3.

What are the key properties of 4-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile?

4-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile has a molecular weight of 573.51 g/mol, XLogP of 7.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,9,23,28-tetramethyl-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-pentadecaen-16-yl)benzonitrile is sourced from PubChem (CID 165023335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).