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

IUPACethene;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
SMILESC=C.C=Cc1ccc(COCCCc2ccc(N(c3ccc(CCC)cc3)c3sc(-c4sc(N(c5ccc(CCC)cc5)c5ccc(COCc6ccc(C=C)cc6)cc5)c5ccccc45)c4ccccc34)cc2)cc1
InChIInChI=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
InChIKeyUHDKFHGIVPQZJW-UHFFFAOYSA-N
MW1033.46 g/mol
LogP20.58
Rot. Bonds23

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 Nameethene;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 CID161090780
Molecular FormulaC70H68N2O2S2
Molecular Weight1033.46 g/mol
Exact Mass1032.47
IUPAC Nameethene;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
SMILESC=C.C=Cc1ccc(COCCCc2ccc(N(c3ccc(CCC)cc3)c3sc(-c4sc(N(c5ccc(CCC)cc5)c5ccc(COCc6ccc(C=C)cc6)cc5)c5ccccc45)c4ccccc34)cc2)cc1
InChIInChI=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
InChIKeyUHDKFHGIVPQZJW-UHFFFAOYSA-N
XLogP20.58
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.46
LogP ≤ 520.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).