N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide

C50H34N2S — CID 171583410

About N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide

N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide (PubChem CID 171583410) has the molecular formula C50H34N2S and a molecular weight of 694.90 g/mol. Its IUPAC name is N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide.

Molecular Properties

• Compound Name: N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide
• PubChem CID: 171583410
• Molecular Formula: C50H34N2S
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.24
• IUPAC Name: N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide
• SMILES: [H]/N=C(/N=C(\C=C\c1ccccc1)c1cc(-c2ccc(-c3cccc4ccccc34)cc2)cc(-c2cccc3sc4ccccc4c23)c1)c1ccccc1
• InChI: InChI=1S/C50H34N2S/c51-50(38-16-5-2-6-17-38)52-46(30-25-34-13-3-1-4-14-34)41-32-39(35-26-28-37(29-27-35)43-21-11-18-36-15-7-8-19-42(36)43)31-40(33-41)44-22-12-24-48-49(44)45-20-9-10-23-47(45)53-48/h1-33,51H/b30-25+,51-50+,52-46+
• InChIKey: BUARNGSBSOBTOR-BOBBRJHHSA-N
• XLogP: 13.74
• TPSA: 36.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.90
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide?

The IUPAC name of N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide (CID 171583410) is N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide.

What is the SMILES notation for N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide?

The canonical SMILES for N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide is [H]/N=C(/N=C(\C=C\c1ccccc1)c1cc(-c2ccc(-c3cccc4ccccc34)cc2)cc(-c2cccc3sc4ccccc4c23)c1)c1ccccc1.

What is the InChIKey of N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide?

The InChIKey is BUARNGSBSOBTOR-BOBBRJHHSA-N. The full InChI is InChI=1S/C50H34N2S/c51-50(38-16-5-2-6-17-38)52-46(30-25-34-13-3-1-4-14-34)41-32-39(35-26-28-37(29-27-35)43-21-11-18-36-15-7-8-19-42(36)43)31-40(33-41)44-22-12-24-48-49(44)45-20-9-10-23-47(45)53-48/h1-33,51H/b30-25+,51-50+,52-46+.

What are the key properties of N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide?

N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide has a molecular weight of 694.90 g/mol, XLogP of 13.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide is sourced from PubChem (CID 171583410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).