4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline

C54H41NS3 — CID 89174769

IUPAC4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline
SMILESC1=CSC(/C=C/c2ccc(-c3ccc(N(c4ccc(-c5ccc(/C=C/c6cccs6)cc5)cc4)c4ccc(-c5ccc(/C=C/c6cccs6)cc5)cc4)cc3)cc2)C1
InChIInChI=1S/C54H41NS3/c1-4-52(56-37-1)34-13-40-7-16-43(17-8-40)46-22-28-49(29-23-46)55(50-30-24-47(25-31-50)44-18-9-41(10-19-44)14-35-53-5-2-38-57-53)51-32-26-48(27-33-51)45-20-11-42(12-21-45)15-36-54-6-3-39-58-54/h1-5,7-39,54H,6H2/b34-13+,35-14+,36-15+
InChIKeyGNADJBIHNRWTKW-WMVBZPHPSA-N
MW800.13 g/mol
LogP16.65
Rot. Bonds12

About 4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline

4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline (PubChem CID 89174769) has the molecular formula C54H41NS3 and a molecular weight of 800.13 g/mol. Its IUPAC name is 4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline.

Molecular Properties

Compound Name4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline
PubChem CID89174769
Molecular FormulaC54H41NS3
Molecular Weight800.13 g/mol
Exact Mass799.24
IUPAC Name4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline
SMILESC1=CSC(/C=C/c2ccc(-c3ccc(N(c4ccc(-c5ccc(/C=C/c6cccs6)cc5)cc4)c4ccc(-c5ccc(/C=C/c6cccs6)cc5)cc4)cc3)cc2)C1
InChIInChI=1S/C54H41NS3/c1-4-52(56-37-1)34-13-40-7-16-43(17-8-40)46-22-28-49(29-23-46)55(50-30-24-47(25-31-50)44-18-9-41(10-19-44)14-35-53-5-2-38-57-53)51-32-26-48(27-33-51)45-20-11-42(12-21-45)15-36-54-6-3-39-58-54/h1-5,7-39,54H,6H2/b34-13+,35-14+,36-15+
InChIKeyGNADJBIHNRWTKW-WMVBZPHPSA-N
XLogP16.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.13
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline?
The IUPAC name of 4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline (CID 89174769) is 4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline.
What is the SMILES notation for 4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline?
The canonical SMILES for 4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline is C1=CSC(/C=C/c2ccc(-c3ccc(N(c4ccc(-c5ccc(/C=C/c6cccs6)cc5)cc4)c4ccc(-c5ccc(/C=C/c6cccs6)cc5)cc4)cc3)cc2)C1.
What is the InChIKey of 4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline?
The InChIKey is GNADJBIHNRWTKW-WMVBZPHPSA-N. The full InChI is InChI=1S/C54H41NS3/c1-4-52(56-37-1)34-13-40-7-16-43(17-8-40)46-22-28-49(29-23-46)55(50-30-24-47(25-31-50)44-18-9-41(10-19-44)14-35-53-5-2-38-57-53)51-32-26-48(27-33-51)45-20-11-42(12-21-45)15-36-54-6-3-39-58-54/h1-5,7-39,54H,6H2/b34-13+,35-14+,36-15+.
What are the key properties of 4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline?
4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline has a molecular weight of 800.13 g/mol, XLogP of 16.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(2,3-dihydrothiophen-2-yl)ethenyl]phenyl]-N,N-bis[4-[4-[(E)-2-thiophen-2-ylethenyl]phenyl]phenyl]aniline is sourced from PubChem (CID 89174769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).