4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile

C54H31N5O — CID 169045281

About 4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile

4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile (PubChem CID 169045281) has the molecular formula C54H31N5O and a molecular weight of 765.88 g/mol. Its IUPAC name is 4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile
• PubChem CID: 169045281
• Molecular Formula: C54H31N5O
• Molecular Weight: 765.88 g/mol
• Exact Mass: 765.25
• IUPAC Name: 4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)ccc1-c1ccc2c(c1)-c1ccccc1C2c1ccc(-c2ccc3oc4ccccc4c3c2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C54H31N5O/c1-56-48-28-33(32-55)20-24-39(48)38-22-26-43-45(31-38)40-16-8-9-18-42(40)51(43)44-25-21-36(37-23-27-50-46(29-37)41-17-10-11-19-49(41)60-50)30-47(44)54-58-52(34-12-4-2-5-13-34)57-53(59-54)35-14-6-3-7-15-35/h2-31,51H
• InChIKey: LAXRYHSUKFENAI-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 79.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.88
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile?

The IUPAC name of 4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile (CID 169045281) is 4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile.

What is the SMILES notation for 4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile?

The canonical SMILES for 4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)ccc1-c1ccc2c(c1)-c1ccccc1C2c1ccc(-c2ccc3oc4ccccc4c3c2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile?

The InChIKey is LAXRYHSUKFENAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N5O/c1-56-48-28-33(32-55)20-24-39(48)38-22-26-43-45(31-38)40-16-8-9-18-42(40)51(43)44-25-21-36(37-23-27-50-46(29-37)41-17-10-11-19-49(41)60-50)30-47(44)54-58-52(34-12-4-2-5-13-34)57-53(59-54)35-14-6-3-7-15-35/h2-31,51H.

What are the key properties of 4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile?

4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile has a molecular weight of 765.88 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-fluoren-3-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 169045281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).