4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane

C55H49NOS — CID 144660923

About 4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane

4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane (PubChem CID 144660923) has the molecular formula C55H49NOS and a molecular weight of 772.07 g/mol. Its IUPAC name is 4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane.

Molecular Properties

• Compound Name: 4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane
• PubChem CID: 144660923
• Molecular Formula: C55H49NOS
• Molecular Weight: 772.07 g/mol
• Exact Mass: 771.35
• IUPAC Name: 4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane
• SMILES: C=CC(/C=C\C)=C(\C=C)Cc1ccc(N(c2ccc(-c3cccc(-c4ccccc4)c3OC)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1.CC
• InChI: InChI=1S/C53H43NOS.C2H6/c1-5-15-38(6-2)39(7-3)36-37-24-30-43(31-25-37)54(44-32-26-41(27-33-44)47-20-13-19-46(52(47)55-4)40-16-9-8-10-17-40)45-34-28-42(29-35-45)48-21-14-22-50-49-18-11-12-23-51(49)56-53(48)50;1-2/h5-35H,2-3,36H2,1,4H3;1-2H3/b15-5-,39-38-
• InChIKey: HSBNHROYZLWJBA-JAWVQHGWSA-N
• XLogP: 16.35
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.07
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane?

The IUPAC name of 4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane (CID 144660923) is 4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane.

What is the SMILES notation for 4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane?

The canonical SMILES for 4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane is C=CC(/C=C\C)=C(\C=C)Cc1ccc(N(c2ccc(-c3cccc(-c4ccccc4)c3OC)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1.CC.

What is the InChIKey of 4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane?

The InChIKey is HSBNHROYZLWJBA-JAWVQHGWSA-N. The full InChI is InChI=1S/C53H43NOS.C2H6/c1-5-15-38(6-2)39(7-3)36-37-24-30-43(31-25-37)54(44-32-26-41(27-33-44)47-20-13-19-46(52(47)55-4)40-16-9-8-10-17-40)45-34-28-42(29-35-45)48-21-14-22-50-49-18-11-12-23-51(49)56-53(48)50;1-2/h5-35H,2-3,36H2,1,4H3;1-2H3/b15-5-,39-38-;.

What are the key properties of 4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane?

4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane has a molecular weight of 772.07 g/mol, XLogP of 16.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane is sourced from PubChem (CID 144660923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).