9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole

C40H23N5O — CID 164821743

About 9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole

9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole (PubChem CID 164821743) has the molecular formula C40H23N5O and a molecular weight of 589.66 g/mol. Its IUPAC name is 9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 164821743
• Molecular Formula: C40H23N5O
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.19
• IUPAC Name: 9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole
• SMILES: [C-]#[N+]c1ccc(-c2nc(-c3cccc4c3oc3ccc(-c5ccccc5)cc34)nc(-n3c4ccccc4c4ccccc43)n2)cc1
• InChI: InChI=1S/C40H23N5O/c1-41-28-21-18-26(19-22-28)38-42-39(44-40(43-38)45-34-16-7-5-12-29(34)30-13-6-8-17-35(30)45)32-15-9-14-31-33-24-27(25-10-3-2-4-11-25)20-23-36(33)46-37(31)32/h2-24H
• InChIKey: WJBRYDAIVFCWRK-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 61.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	10.42
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 9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole (CID 164821743) is 9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole is [C-]#[N+]c1ccc(-c2nc(-c3cccc4c3oc3ccc(-c5ccccc5)cc34)nc(-n3c4ccccc4c4ccccc43)n2)cc1.

What is the InChIKey of 9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole?

The InChIKey is WJBRYDAIVFCWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N5O/c1-41-28-21-18-26(19-22-28)38-42-39(44-40(43-38)45-34-16-7-5-12-29(34)30-13-6-8-17-35(30)45)32-15-9-14-31-33-24-27(25-10-3-2-4-11-25)20-23-36(33)46-37(31)32/h2-24H.

What are the key properties of 9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole?

9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole has a molecular weight of 589.66 g/mol, XLogP of 10.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-isocyanophenyl)-6-(8-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 164821743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).