(4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C87H52BCl2N9O4 — CID 159097834

About (4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

(4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 159097834) has the molecular formula C87H52BCl2N9O4 and a molecular weight of 1369.15 g/mol. Its IUPAC name is (4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: (4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 159097834
• Molecular Formula: C87H52BCl2N9O4
• Molecular Weight: 1369.15 g/mol
• Exact Mass: 1367.36
• IUPAC Name: (4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: Clc1cc(Cl)c2oc3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c2c1.N#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)c3oc4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4c3c2)cc1.N#Cc1ccc(B(O)O)cc1
• InChI: InChI=1S/C47H27N5O.C33H19Cl2N3O.C7H6BNO2/c48-28-30-17-21-32(22-18-30)38-26-40(33-23-19-31(29-49)20-24-33)44-41(27-38)43-39(15-8-16-42(43)53-44)36-13-7-14-37(25-36)47-51-45(34-9-3-1-4-10-34)50-46(52-47)35-11-5-2-6-12-35;34-24-18-26-29-25(15-8-16-28(29)39-30(26)27(35)19-24)22-13-7-14-23(17-22)33-37-31(20-9-3-1-4-10-20)36-32(38-33)21-11-5-2-6-12-21;9-5-6-1-3-7(4-2-6)8(10)11/h1-27H;1-19H;1-4,10-11H
• InChIKey: KCWWODWERTWPQA-UHFFFAOYSA-N
• XLogP: 20.50
• TPSA: 215.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.15
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of (4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 159097834) is (4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for (4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for (4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is Clc1cc(Cl)c2oc3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c2c1.N#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)c3oc4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4c3c2)cc1.N#Cc1ccc(B(O)O)cc1.

What is the InChIKey of (4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is KCWWODWERTWPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N5O.C33H19Cl2N3O.C7H6BNO2/c48-28-30-17-21-32(22-18-30)38-26-40(33-23-19-31(29-49)20-24-33)44-41(27-38)43-39(15-8-16-42(43)53-44)36-13-7-14-37(25-36)47-51-45(34-9-3-1-4-10-34)50-46(52-47)35-11-5-2-6-12-35;34-24-18-26-29-25(15-8-16-28(29)39-30(26)27(35)19-24)22-13-7-14-23(17-22)33-37-31(20-9-3-1-4-10-20)36-32(38-33)21-11-5-2-6-12-21;9-5-6-1-3-7(4-2-6)8(10)11/h1-27H;1-19H;1-4,10-11H.

What are the key properties of (4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

(4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1369.15 g/mol, XLogP of 20.50, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyanophenyl)boronic acid;4-[4-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]benzonitrile;2-[3-(6,8-dichlorodibenzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 159097834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).