3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile

C72H58BN3 — CID 171739804

About 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile

3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile (PubChem CID 171739804) has the molecular formula C72H58BN3 and a molecular weight of 976.09 g/mol. Its IUPAC name is 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile
• PubChem CID: 171739804
• Molecular Formula: C72H58BN3
• Molecular Weight: 976.09 g/mol
• Exact Mass: 975.47
• IUPAC Name: 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cc4c2n3-c2cc(-c3cccc(C#N)c3)c(C)c3c2B4n2c4ccc(-c5c(C)cccc5C)cc4c4cc(-c5c(C)cccc5C)cc-3c42)c(C)c1
• InChI: InChI=1S/C72H58BN3/c1-38-25-44(7)67(45(8)26-38)52-21-23-62-56(30-52)59-33-54(68-46(9)27-39(2)28-47(68)10)35-61-72(59)75(62)64-36-55(50-20-14-19-49(29-50)37-74)48(11)69-60-34-53(66-42(5)17-13-18-43(66)6)32-58-57-31-51(65-40(3)15-12-16-41(65)4)22-24-63(57)76(71(58)60)73(61)70(64)69/h12-36H,1-11H3
• InChIKey: IFPPLOJGILSTHO-UHFFFAOYSA-N
• XLogP: 17.44
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.09
LogP ≤ 5	17.44
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 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile?

The IUPAC name of 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile (CID 171739804) is 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile.

What is the SMILES notation for 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile?

The canonical SMILES for 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile is Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cc4c2n3-c2cc(-c3cccc(C#N)c3)c(C)c3c2B4n2c4ccc(-c5c(C)cccc5C)cc4c4cc(-c5c(C)cccc5C)cc-3c42)c(C)c1.

What is the InChIKey of 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile?

The InChIKey is IFPPLOJGILSTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58BN3/c1-38-25-44(7)67(45(8)26-38)52-21-23-62-56(30-52)59-33-54(68-46(9)27-39(2)28-47(68)10)35-61-72(59)75(62)64-36-55(50-20-14-19-49(29-50)37-74)48(11)69-60-34-53(66-42(5)17-13-18-43(66)6)32-58-57-31-51(65-40(3)15-12-16-41(65)4)22-24-63(57)76(71(58)60)73(61)70(64)69/h12-36H,1-11H3.

What are the key properties of 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile?

3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile has a molecular weight of 976.09 g/mol, XLogP of 17.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-23,28-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile is sourced from PubChem (CID 171739804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).