4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline

C48H37FN2S3 — CID 147436702

IUPAC4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline
SMILESC/C=C(\SC(F)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1
InChIInChI=1S/C48H37FN2S3/c1-2-43(46-33-31-44(52-46)35-23-27-41(28-24-35)50(37-15-7-3-8-16-37)38-17-9-4-10-18-38)54-48(49)47-34-32-45(53-47)36-25-29-42(30-26-36)51(39-19-11-5-12-20-39)40-21-13-6-14-22-40/h2-34,48H,1H3/b43-2-
InChIKeyDVKOFFVXAQRWPQ-UMHUYANGSA-N
MW757.04 g/mol
LogP15.85
Rot. Bonds12

About 4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline

4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline (PubChem CID 147436702) has the molecular formula C48H37FN2S3 and a molecular weight of 757.04 g/mol. Its IUPAC name is 4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline
PubChem CID147436702
Molecular FormulaC48H37FN2S3
Molecular Weight757.04 g/mol
Exact Mass756.21
IUPAC Name4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline
SMILESC/C=C(\SC(F)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1
InChIInChI=1S/C48H37FN2S3/c1-2-43(46-33-31-44(52-46)35-23-27-41(28-24-35)50(37-15-7-3-8-16-37)38-17-9-4-10-18-38)54-48(49)47-34-32-45(53-47)36-25-29-42(30-26-36)51(39-19-11-5-12-20-39)40-21-13-6-14-22-40/h2-34,48H,1H3/b43-2-
InChIKeyDVKOFFVXAQRWPQ-UMHUYANGSA-N
XLogP15.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.04
LogP ≤ 515.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline (CID 147436702) is 4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline is C/C=C(\SC(F)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1.
What is the InChIKey of 4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline?
The InChIKey is DVKOFFVXAQRWPQ-UMHUYANGSA-N. The full InChI is InChI=1S/C48H37FN2S3/c1-2-43(46-33-31-44(52-46)35-23-27-41(28-24-35)50(37-15-7-3-8-16-37)38-17-9-4-10-18-38)54-48(49)47-34-32-45(53-47)36-25-29-42(30-26-36)51(39-19-11-5-12-20-39)40-21-13-6-14-22-40/h2-34,48H,1H3/b43-2-.
What are the key properties of 4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline?
4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline has a molecular weight of 757.04 g/mol, XLogP of 15.85, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[fluoro-[(Z)-1-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]prop-1-enyl]sulfanylmethyl]thiophen-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 147436702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).