4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline

C68H54N2O6S — CID 123519117

IUPAC4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline
SMILESCCOc1c(-c2ccc(N(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)sc(-c2ccc(N(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)c1OCC
InChIInChI=1S/C68H54N2O6S/c1-3-71-65-66(72-4-2)68(50-27-31-52(32-28-50)70(55-37-45-63(46-38-55)75-59-21-13-7-14-22-59)56-39-47-64(48-40-56)76-60-23-15-8-16-24-60)77-67(65)49-25-29-51(30-26-49)69(53-33-41-61(42-34-53)73-57-17-9-5-10-18-57)54-35-43-62(44-36-54)74-58-19-11-6-12-20-58/h5-48H,3-4H2,1-2H3
InChIKeyBBNNZDZQTADFSQ-UHFFFAOYSA-N
MW1027.26 g/mol
LogP19.99
Rot. Bonds20

About 4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline

4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline (PubChem CID 123519117) has the molecular formula C68H54N2O6S and a molecular weight of 1027.26 g/mol. Its IUPAC name is 4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline.

Molecular Properties

Compound Name4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline
PubChem CID123519117
Molecular FormulaC68H54N2O6S
Molecular Weight1027.26 g/mol
Exact Mass1026.37
IUPAC Name4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline
SMILESCCOc1c(-c2ccc(N(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)sc(-c2ccc(N(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)c1OCC
InChIInChI=1S/C68H54N2O6S/c1-3-71-65-66(72-4-2)68(50-27-31-52(32-28-50)70(55-37-45-63(46-38-55)75-59-21-13-7-14-22-59)56-39-47-64(48-40-56)76-60-23-15-8-16-24-60)77-67(65)49-25-29-51(30-26-49)69(53-33-41-61(42-34-53)73-57-17-9-5-10-18-57)54-35-43-62(44-36-54)74-58-19-11-6-12-20-58/h5-48H,3-4H2,1-2H3
InChIKeyBBNNZDZQTADFSQ-UHFFFAOYSA-N
XLogP19.99
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.26
LogP ≤ 519.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-ethoxyphenyl)-4-methoxy-N-(4-phenoxyphenyl)aniline
CID 54107387
4-ethoxy-N-(4-ethoxyphenyl)-N-phenylaniline
CID 18996804
N-[4-[3,4-diethyl-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90057956
N,N-bis[4-(3-methylhexan-3-yl)phenyl]-4-(4-phenoxyphenyl)aniline
CID 71176881
N-[4-[4-(N-methylanilino)phenoxy]phenyl]-4-(4-methylphenyl)-N-phenylaniline
CID 23593163
(4-ethoxyphenyl)-[4-[4-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenoxy]phenyl]methanone
CID 71233054
N-[4-(4-methylphenyl)phenyl]-N-phenyl-3-[4-(N-phenylanilino)phenoxy]aniline
CID 71009566
4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine
CID 89202314
(4-ethoxyphenyl)-[4-[4-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenoxy]phenyl]methanone;phosphane
CID 159786480
4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 54118518
N-(4-phenoxyphenyl)-N-phenyl-4-(4-triphenylgermylphenyl)aniline
CID 140704897
4-[3,4-diethyl-5-(4-methoxyphenyl)thiophen-2-yl]-N,N-bis[4-[3,4-diethyl-5-(4-methoxyphenyl)thiophen-2-yl]phenyl]aniline
CID 121305216

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline?
The IUPAC name of 4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline (CID 123519117) is 4-[3,4-diethoxy-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-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline?
The canonical SMILES for 4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline is CCOc1c(-c2ccc(N(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)sc(-c2ccc(N(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)c1OCC.
What is the InChIKey of 4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline?
The InChIKey is BBNNZDZQTADFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54N2O6S/c1-3-71-65-66(72-4-2)68(50-27-31-52(32-28-50)70(55-37-45-63(46-38-55)75-59-21-13-7-14-22-59)56-39-47-64(48-40-56)76-60-23-15-8-16-24-60)77-67(65)49-25-29-51(30-26-49)69(53-33-41-61(42-34-53)73-57-17-9-5-10-18-57)54-35-43-62(44-36-54)74-58-19-11-6-12-20-58/h5-48H,3-4H2,1-2H3.
What are the key properties of 4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline?
4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline has a molecular weight of 1027.26 g/mol, XLogP of 19.99, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-diethoxy-5-[4-(4-phenoxy-N-(4-phenoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-phenoxyphenyl)aniline is sourced from PubChem (CID 123519117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).