2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile

C59H35B2N5 — CID 153499990

About 2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile

2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile (PubChem CID 153499990) has the molecular formula C59H35B2N5 and a molecular weight of 835.59 g/mol. Its IUPAC name is 2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile
• PubChem CID: 153499990
• Molecular Formula: C59H35B2N5
• Molecular Weight: 835.59 g/mol
• Exact Mass: 835.31
• IUPAC Name: 2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(B2c3ccccc3-c3ccccc3-c3ccccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1B1c2ccccc2-c2ccccc2-c2ccccc21
• InChI: InChI=1S/C59H35B2N5/c1-63-53-36-40(37-62)55(60-49-32-16-12-28-45(49)41-24-8-9-25-42(41)46-29-13-17-33-50(46)60)54(59-65-57(38-20-4-2-5-21-38)64-58(66-59)39-22-6-3-7-23-39)56(53)61-51-34-18-14-30-47(51)43-26-10-11-27-44(43)48-31-15-19-35-52(48)61/h2-36H
• InChIKey: DOXYSOSEEXQLMB-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 66.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.59
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile?

The IUPAC name of 2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile (CID 153499990) is 2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile.

What is the SMILES notation for 2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile?

The canonical SMILES for 2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)c(B2c3ccccc3-c3ccccc3-c3ccccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1B1c2ccccc2-c2ccccc2-c2ccccc21.

What is the InChIKey of 2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile?

The InChIKey is DOXYSOSEEXQLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35B2N5/c1-63-53-36-40(37-62)55(60-49-32-16-12-28-45(49)41-24-8-9-25-42(41)46-29-13-17-33-50(46)60)54(59-65-57(38-20-4-2-5-21-38)64-58(66-59)39-22-6-3-7-23-39)56(53)61-51-34-18-14-30-47(51)43-26-10-11-27-44(43)48-31-15-19-35-52(48)61/h2-36H.

What are the key properties of 2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile?

2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile has a molecular weight of 835.59 g/mol, XLogP of 9.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 153499990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).