3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile

C38H21BN4 — CID 165068165

About 3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile

3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile (PubChem CID 165068165) has the molecular formula C38H21BN4 and a molecular weight of 544.43 g/mol. Its IUPAC name is 3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile
• PubChem CID: 165068165
• Molecular Formula: C38H21BN4
• Molecular Weight: 544.43 g/mol
• Exact Mass: 544.19
• IUPAC Name: 3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)ccc1-c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C38H21BN4/c1-41-32-20-24(23-40)18-19-27(32)25-21-35-37-36(22-25)43-33-16-7-5-12-28(33)29-13-9-15-31(38(29)43)39(37)30-14-6-8-17-34(30)42(35)26-10-3-2-4-11-26/h2-22H
• InChIKey: UDGBNDHJXXKJKR-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 36.32 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.43
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile?

The IUPAC name of 3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile (CID 165068165) is 3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile.

What is the SMILES notation for 3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile?

The canonical SMILES for 3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile is [C-]#[N+]c1cc(C#N)ccc1-c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile?

The InChIKey is UDGBNDHJXXKJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21BN4/c1-41-32-20-24(23-40)18-19-27(32)25-21-35-37-36(22-25)43-33-16-7-5-12-28(33)29-13-9-15-31(38(29)43)39(37)30-14-6-8-17-34(30)42(35)26-10-3-2-4-11-26/h2-22H.

What are the key properties of 3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile?

3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile has a molecular weight of 544.43 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-4-(21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaen-24-yl)benzonitrile is sourced from PubChem (CID 165068165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).