4-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile

C46H26BN3 — CID 171739874

About 4-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile

4-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile (PubChem CID 171739874) has the molecular formula C46H26BN3 and a molecular weight of 631.55 g/mol. Its IUPAC name is 4-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile
• PubChem CID: 171739874
• Molecular Formula: C46H26BN3
• Molecular Weight: 631.55 g/mol
• Exact Mass: 631.22
• IUPAC Name: 4-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile
• SMILES: Cc1c(-c2ccc(C#N)cc2)cc2c3c1-c1cc4ccccc4c4c5c6ccccc6ccc5n(c14)B3c1cccc3c4ccccc4n-2c13
• InChI: InChI=1S/C46H26BN3/c1-26-35(29-19-17-27(25-48)18-20-29)24-40-44-41(26)36-23-30-10-3-5-12-32(30)43-42-31-11-4-2-9-28(31)21-22-39(42)50(46(36)43)47(44)37-15-8-14-34-33-13-6-7-16-38(33)49(40)45(34)37/h2-24H,1H3
• InChIKey: MWRFRODSAJPBIK-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.55
LogP ≤ 5	9.99
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-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile?

The IUPAC name of 4-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile (CID 171739874) is 4-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile.

What is the SMILES notation for 4-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile?

The canonical SMILES for 4-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile is Cc1c(-c2ccc(C#N)cc2)cc2c3c1-c1cc4ccccc4c4c5c6ccccc6ccc5n(c14)B3c1cccc3c4ccccc4n-2c13.

What is the InChIKey of 4-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile?

The InChIKey is MWRFRODSAJPBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26BN3/c1-26-35(29-19-17-27(25-48)18-20-29)24-40-44-41(26)36-23-30-10-3-5-12-32(30)43-42-31-11-4-2-9-28(31)21-22-39(42)50(46(36)43)47(44)37-15-8-14-34-33-13-6-7-16-38(33)49(40)45(34)37/h2-24H,1H3.

What are the key properties of 4-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile?

4-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile has a molecular weight of 631.55 g/mol, XLogP of 9.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(18-methyl-1,14-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.022,27.028,39.029,38.030,35.014,41.019,40]hentetraconta-3(41),4,6,8,10,12,15(40),16,18,20,22,24,26,28(39),29(38),30,32,34,36-nonadecaen-17-yl)benzonitrile is sourced from PubChem (CID 171739874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).