ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine

C70H68N2O2S2 — CID 161090780

About ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine

ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine (PubChem CID 161090780) has the molecular formula C70H68N2O2S2 and a molecular weight of 1033.46 g/mol. Its IUPAC name is ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine.

Molecular Properties

• Compound Name: ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine
• PubChem CID: 161090780
• Molecular Formula: C70H68N2O2S2
• Molecular Weight: 1033.46 g/mol
• Exact Mass: 1032.47
• IUPAC Name: ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine
• SMILES: C=C.C=Cc1ccc(COCCCc2ccc(N(c3ccc(CCC)cc3)c3sc(-c4sc(N(c5ccc(CCC)cc5)c5ccc(COCc6ccc(C=C)cc6)cc5)c5ccccc45)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C68H64N2O2S2.C2H4/c1-5-14-51-29-37-57(38-30-51)69(59-41-33-53(34-42-59)16-13-45-71-46-54-25-21-49(7-3)22-26-54)67-63-19-11-9-17-61(63)65(73-67)66-62-18-10-12-20-64(62)68(74-66)70(58-39-31-52(15-6-2)32-40-58)60-43-35-56(36-44-60)48-72-47-55-27-23-50(8-4)24-28-55;1-2/h7-12,17-44H,3-6,13-16,45-48H2,1-2H3;1-2H2
• InChIKey: UHDKFHGIVPQZJW-UHFFFAOYSA-N
• XLogP: 20.58
• TPSA: 24.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.46
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine?

The IUPAC name of ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine (CID 161090780) is ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine.

What is the SMILES notation for ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine?

The canonical SMILES for ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine is C=C.C=Cc1ccc(COCCCc2ccc(N(c3ccc(CCC)cc3)c3sc(-c4sc(N(c5ccc(CCC)cc5)c5ccc(COCc6ccc(C=C)cc6)cc5)c5ccccc45)c4ccccc34)cc2)cc1.

What is the InChIKey of ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine?

The InChIKey is UHDKFHGIVPQZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64N2O2S2.C2H4/c1-5-14-51-29-37-57(38-30-51)69(59-41-33-53(34-42-59)16-13-45-71-46-54-25-21-49(7-3)22-26-54)67-63-19-11-9-17-61(63)65(73-67)66-62-18-10-12-20-64(62)68(74-66)70(58-39-31-52(15-6-2)32-40-58)60-43-35-56(36-44-60)48-72-47-55-27-23-50(8-4)24-28-55;1-2/h7-12,17-44H,3-6,13-16,45-48H2,1-2H3;1-2H2.

What are the key properties of ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine?

ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine has a molecular weight of 1033.46 g/mol, XLogP of 20.58, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethene;3-[3-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-4-propylanilino)-2-benzothiophen-1-yl]-N-[4-[3-[(4-ethenylphenyl)methoxy]propyl]phenyl]-N-(4-propylphenyl)-2-benzothiophen-1-amine is sourced from PubChem (CID 161090780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).