2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile

C54H34B2N2 — CID 168795564

About 2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile

2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile (PubChem CID 168795564) has the molecular formula C54H34B2N2 and a molecular weight of 752.63 g/mol. Its IUPAC name is 2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile
• PubChem CID: 168795564
• Molecular Formula: C54H34B2N2
• Molecular Weight: 752.63 g/mol
• Exact Mass: 752.42
• IUPAC Name: 2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(B(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2cc(-c3ccccc3C#N)c3ccc4c(B(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc(-c5ccccc5[N+]#[C-])c5ccc2c3c45)c([2H])c1[2H]
• InChI: InChI=1S/C54H34B2N2/c1-58-52-29-17-16-28-43(52)49-35-51(56(40-23-10-4-11-24-40)41-25-12-5-13-26-41)47-32-30-44-48(42-27-15-14-18-37(42)36-57)34-50(46-33-31-45(49)54(47)53(44)46)55(38-19-6-2-7-20-38)39-21-8-3-9-22-39/h2-35H/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: YKPRQVNFRBXDAG-FNGWJYPWSA-N
• XLogP: 9.37
• TPSA: 28.15 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.63
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile?

The IUPAC name of 2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile (CID 168795564) is 2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile.

What is the SMILES notation for 2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile?

The canonical SMILES for 2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile is [2H]c1c([2H])c([2H])c(B(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2cc(-c3ccccc3C#N)c3ccc4c(B(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc(-c5ccccc5[N+]#[C-])c5ccc2c3c45)c([2H])c1[2H].

What is the InChIKey of 2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile?

The InChIKey is YKPRQVNFRBXDAG-FNGWJYPWSA-N. The full InChI is InChI=1S/C54H34B2N2/c1-58-52-29-17-16-28-43(52)49-35-51(56(40-23-10-4-11-24-40)41-25-12-5-13-26-41)47-32-30-44-48(42-27-15-14-18-37(42)36-57)34-50(46-33-31-45(49)54(47)53(44)46)55(38-19-6-2-7-20-38)39-21-8-3-9-22-39/h2-35H/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,19D,20D,21D,22D,23D,24D,25D,26D.

What are the key properties of 2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile?

2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile has a molecular weight of 752.63 g/mol, XLogP of 9.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,8-bis[bis(2,3,4,5,6-pentadeuteriophenyl)boranyl]-6-(2-isocyanophenyl)pyren-1-yl]benzonitrile is sourced from PubChem (CID 168795564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).