2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile

C44H48N4OS — CID 101356792

IUPAC2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCCCCCCc1cc(/C=C/c2ccc(N(c3ccc(CCCC)cc3)c3ccc(CCCC)cc3)cc2OC)sc1C(C#N)=C(C#N)C#N
InChIInChI=1S/C44H48N4OS/c1-5-8-11-12-15-36-28-41(50-44(36)42(32-47)37(30-45)31-46)27-21-35-20-26-40(29-43(35)49-4)48(38-22-16-33(17-23-38)13-9-6-2)39-24-18-34(19-25-39)14-10-7-3/h16-29H,5-15H2,1-4H3/b27-21+
InChIKeyWNCRMTUQXFGGJN-SZXQPVLSSA-N
MW680.96 g/mol
LogP12.53
Rot. Bonds18

About 2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile

2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 101356792) has the molecular formula C44H48N4OS and a molecular weight of 680.96 g/mol. Its IUPAC name is 2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile
PubChem CID101356792
Molecular FormulaC44H48N4OS
Molecular Weight680.96 g/mol
Exact Mass680.35
IUPAC Name2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCCCCCCc1cc(/C=C/c2ccc(N(c3ccc(CCCC)cc3)c3ccc(CCCC)cc3)cc2OC)sc1C(C#N)=C(C#N)C#N
InChIInChI=1S/C44H48N4OS/c1-5-8-11-12-15-36-28-41(50-44(36)42(32-47)37(30-45)31-46)27-21-35-20-26-40(29-43(35)49-4)48(38-22-16-33(17-23-38)13-9-6-2)39-24-18-34(19-25-39)14-10-7-3/h16-29H,5-15H2,1-4H3/b27-21+
InChIKeyWNCRMTUQXFGGJN-SZXQPVLSSA-N
XLogP12.53
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.96
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile (CID 101356792) is 2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile is CCCCCCc1cc(/C=C/c2ccc(N(c3ccc(CCCC)cc3)c3ccc(CCCC)cc3)cc2OC)sc1C(C#N)=C(C#N)C#N.
What is the InChIKey of 2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is WNCRMTUQXFGGJN-SZXQPVLSSA-N. The full InChI is InChI=1S/C44H48N4OS/c1-5-8-11-12-15-36-28-41(50-44(36)42(32-47)37(30-45)31-46)27-21-35-20-26-40(29-43(35)49-4)48(38-22-16-33(17-23-38)13-9-6-2)39-24-18-34(19-25-39)14-10-7-3/h16-29H,5-15H2,1-4H3/b27-21+.
What are the key properties of 2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile?
2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 680.96 g/mol, XLogP of 12.53, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)-2-methoxyphenyl]ethenyl]-3-hexylthiophen-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 101356792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).