N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide

C55H34N6OS — CID 158099162

About N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide

N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide (PubChem CID 158099162) has the molecular formula C55H34N6OS and a molecular weight of 826.99 g/mol. Its IUPAC name is N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide.

Molecular Properties

• Compound Name: N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide
• PubChem CID: 158099162
• Molecular Formula: C55H34N6OS
• Molecular Weight: 826.99 g/mol
• Exact Mass: 826.25
• IUPAC Name: N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide
• SMILES: [H]/N=C(/N=C(\c1ccccc1)c1cc2ccccc2s1)c1cccc2oc3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)n4)cc3c12
• InChI: InChI=1S/C55H34N6OS/c56-52(57-51(34-14-3-1-4-15-34)49-33-37-18-7-12-25-48(37)63-49)42-21-13-24-47-50(42)43-32-38(28-31-46(43)62-47)55-59-53(35-16-5-2-6-17-35)58-54(60-55)36-26-29-39(30-27-36)61-44-22-10-8-19-40(44)41-20-9-11-23-45(41)61/h1-33,56H/b56-52+,57-51+
• InChIKey: GCVATKQDABJXLR-ZCKVMPCDSA-N
• XLogP: 13.95
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.99
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide?

The IUPAC name of N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide (CID 158099162) is N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide.

What is the SMILES notation for N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide?

The canonical SMILES for N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide is [H]/N=C(/N=C(\c1ccccc1)c1cc2ccccc2s1)c1cccc2oc3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)n4)cc3c12.

What is the InChIKey of N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide?

The InChIKey is GCVATKQDABJXLR-ZCKVMPCDSA-N. The full InChI is InChI=1S/C55H34N6OS/c56-52(57-51(34-14-3-1-4-15-34)49-33-37-18-7-12-25-48(37)63-49)42-21-13-24-47-50(42)43-32-38(28-31-46(43)62-47)55-59-53(35-16-5-2-6-17-35)58-54(60-55)36-26-29-39(30-27-36)61-44-22-10-8-19-40(44)41-20-9-11-23-45(41)61/h1-33,56H/b56-52+,57-51+.

What are the key properties of N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide?

N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide has a molecular weight of 826.99 g/mol, XLogP of 13.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-benzothiophen-2-yl(phenyl)methylidene]-8-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-carboximidamide is sourced from PubChem (CID 158099162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).