N,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline

C40H52N2S2 — CID 101391531

IUPACN,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(-c3ccc(/C=C/c4ccc(N(CCCC)CCCC)cc4)s3)s2)cc1
InChIInChI=1S/C40H52N2S2/c1-5-9-29-41(30-10-6-2)35-19-13-33(14-20-35)17-23-37-25-27-39(43-37)40-28-26-38(44-40)24-18-34-15-21-36(22-16-34)42(31-11-7-3)32-12-8-4/h13-28H,5-12,29-32H2,1-4H3/b23-17+,24-18+
InChIKeyHPDCOUMSBVVKFW-GJHDBBOXSA-N
MW625.00 g/mol
LogP12.63
Rot. Bonds19

About N,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline

N,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline (PubChem CID 101391531) has the molecular formula C40H52N2S2 and a molecular weight of 625.00 g/mol. Its IUPAC name is N,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline
PubChem CID101391531
Molecular FormulaC40H52N2S2
Molecular Weight625.00 g/mol
Exact Mass624.36
IUPAC NameN,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(-c3ccc(/C=C/c4ccc(N(CCCC)CCCC)cc4)s3)s2)cc1
InChIInChI=1S/C40H52N2S2/c1-5-9-29-41(30-10-6-2)35-19-13-33(14-20-35)17-23-37-25-27-39(43-37)40-28-26-38(44-40)24-18-34-15-21-36(22-16-34)42(31-11-7-3)32-12-8-4/h13-28H,5-12,29-32H2,1-4H3/b23-17+,24-18+
InChIKeyHPDCOUMSBVVKFW-GJHDBBOXSA-N
XLogP12.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.00
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline (CID 101391531) is N,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline is CCCCN(CCCC)c1ccc(/C=C/c2ccc(-c3ccc(/C=C/c4ccc(N(CCCC)CCCC)cc4)s3)s2)cc1.
What is the InChIKey of N,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline?
The InChIKey is HPDCOUMSBVVKFW-GJHDBBOXSA-N. The full InChI is InChI=1S/C40H52N2S2/c1-5-9-29-41(30-10-6-2)35-19-13-33(14-20-35)17-23-37-25-27-39(43-37)40-28-26-38(44-40)24-18-34-15-21-36(22-16-34)42(31-11-7-3)32-12-8-4/h13-28H,5-12,29-32H2,1-4H3/b23-17+,24-18+.
What are the key properties of N,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline?
N,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline has a molecular weight of 625.00 g/mol, XLogP of 12.63, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(E)-2-[5-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]aniline is sourced from PubChem (CID 101391531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).