4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline

C66H50N2O4S — CID 90057960

IUPAC4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline
SMILESCCc1cc(-c2ccc(N(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)sc1-c1ccc(N(c2ccc(Oc3ccccc3)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C66H50N2O4S/c1-2-48-47-65(49-23-27-51(28-24-49)67(53-31-39-61(40-32-53)69-57-15-7-3-8-16-57)54-33-41-62(42-34-54)70-58-17-9-4-10-18-58)73-66(48)50-25-29-52(30-26-50)68(55-35-43-63(44-36-55)71-59-19-11-5-12-20-59)56-37-45-64(46-38-56)72-60-21-13-6-14-22-60/h3-47H,2H2,1H3
InChIKeyBQHDAOYRIMJQLH-UHFFFAOYSA-N
MW967.20 g/mol
LogP19.75
Rot. Bonds17

About 4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline

4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline (PubChem CID 90057960) has the molecular formula C66H50N2O4S and a molecular weight of 967.20 g/mol. Its IUPAC name is 4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline.

Molecular Properties

Compound Name4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline
PubChem CID90057960
Molecular FormulaC66H50N2O4S
Molecular Weight967.20 g/mol
Exact Mass966.35
IUPAC Name4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline
SMILESCCc1cc(-c2ccc(N(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)sc1-c1ccc(N(c2ccc(Oc3ccccc3)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C66H50N2O4S/c1-2-48-47-65(49-23-27-51(28-24-49)67(53-31-39-61(40-32-53)69-57-15-7-3-8-16-57)54-33-41-62(42-34-54)70-58-17-9-4-10-18-58)73-66(48)50-25-29-52(30-26-50)68(55-35-43-63(44-36-55)71-59-19-11-5-12-20-59)56-37-45-64(46-38-56)72-60-21-13-6-14-22-60/h3-47H,2H2,1H3
InChIKeyBQHDAOYRIMJQLH-UHFFFAOYSA-N
XLogP19.75
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.20
LogP ≤ 519.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline?
The IUPAC name of 4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline (CID 90057960) is 4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline.
What is the SMILES notation for 4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline?
The canonical SMILES for 4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline is CCc1cc(-c2ccc(N(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)sc1-c1ccc(N(c2ccc(Oc3ccccc3)cc2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline?
The InChIKey is BQHDAOYRIMJQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N2O4S/c1-2-48-47-65(49-23-27-51(28-24-49)67(53-31-39-61(40-32-53)69-57-15-7-3-8-16-57)54-33-41-62(42-34-54)70-58-17-9-4-10-18-58)73-66(48)50-25-29-52(30-26-50)68(55-35-43-63(44-36-55)71-59-19-11-5-12-20-59)56-37-45-64(46-38-56)72-60-21-13-6-14-22-60/h3-47H,2H2,1H3.
What are the key properties of 4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline?
4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline has a molecular weight of 967.20 g/mol, XLogP of 19.75, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline is sourced from PubChem (CID 90057960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).