11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole

C53H30N4OS — CID 163656240

About 11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole

11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole (PubChem CID 163656240) has the molecular formula C53H30N4OS and a molecular weight of 770.92 g/mol. Its IUPAC name is 11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole.

Molecular Properties

• Compound Name: 11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole
• PubChem CID: 163656240
• Molecular Formula: C53H30N4OS
• Molecular Weight: 770.92 g/mol
• Exact Mass: 770.21
• IUPAC Name: 11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole
• SMILES: c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cc(-n4c5ccccc5c5ccc6c7ccccc7ccc6c54)cc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C53H30N4OS/c1-2-14-32(15-3-1)51-54-52(42-21-12-20-41-37-18-7-10-23-46(37)58-49(41)42)56-53(55-51)44-30-33(29-43-38-19-8-11-24-47(38)59-50(43)44)57-45-22-9-6-17-36(45)40-28-27-35-34-16-5-4-13-31(34)25-26-39(35)48(40)57/h1-30H
• InChIKey: NHJKPPPLGAQJMX-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.92
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole?

The IUPAC name of 11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole (CID 163656240) is 11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole.

What is the SMILES notation for 11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole?

The canonical SMILES for 11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole is c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cc(-n4c5ccccc5c5ccc6c7ccccc7ccc6c54)cc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole?

The InChIKey is NHJKPPPLGAQJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N4OS/c1-2-14-32(15-3-1)51-54-52(42-21-12-20-41-37-18-7-10-23-46(37)58-49(41)42)56-53(55-51)44-30-33(29-43-38-19-8-11-24-47(38)59-50(43)44)57-45-22-9-6-17-36(45)40-28-27-35-34-16-5-4-13-31(34)25-26-39(35)48(40)57/h1-30H.

What are the key properties of 11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole?

11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole has a molecular weight of 770.92 g/mol, XLogP of 14.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]naphtho[2,1-a]carbazole is sourced from PubChem (CID 163656240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).