4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline

C54H50F6N2O2S — CID 134463557

IUPAC4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline
SMILESCCCc1ccc(N(c2ccc(CCC)cc2)c2ccc(-c3sc(-c4ccc(N(c5ccc(CCC(F)(F)F)cc5)c5ccc(CCC(F)(F)F)cc5)cc4)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C54H50F6N2O2S/c1-3-5-37-7-19-43(20-8-37)61(44-21-9-38(6-4-2)10-22-44)47-27-15-41(16-28-47)51-49-50(64-36-35-63-49)52(65-51)42-17-29-48(30-18-42)62(45-23-11-39(12-24-45)31-33-53(55,56)57)46-25-13-40(14-26-46)32-34-54(58,59)60/h7-30H,3-6,31-36H2,1-2H3
InChIKeyJPZYXYNUKMNORY-UHFFFAOYSA-N
MW905.06 g/mol
LogP16.69
Rot. Bonds16

About 4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline

4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline (PubChem CID 134463557) has the molecular formula C54H50F6N2O2S and a molecular weight of 905.06 g/mol. Its IUPAC name is 4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline.

Molecular Properties

Compound Name4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline
PubChem CID134463557
Molecular FormulaC54H50F6N2O2S
Molecular Weight905.06 g/mol
Exact Mass904.35
IUPAC Name4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline
SMILESCCCc1ccc(N(c2ccc(CCC)cc2)c2ccc(-c3sc(-c4ccc(N(c5ccc(CCC(F)(F)F)cc5)c5ccc(CCC(F)(F)F)cc5)cc4)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C54H50F6N2O2S/c1-3-5-37-7-19-43(20-8-37)61(44-21-9-38(6-4-2)10-22-44)47-27-15-41(16-28-47)51-49-50(64-36-35-63-49)52(65-51)42-17-29-48(30-18-42)62(45-23-11-39(12-24-45)31-33-53(55,56)57)46-25-13-40(14-26-46)32-34-54(58,59)60/h7-30H,3-6,31-36H2,1-2H3
InChIKeyJPZYXYNUKMNORY-UHFFFAOYSA-N
XLogP16.69
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.06
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline with MolForge

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Related Compounds

2-{4-[N,N-bis(4-hexyloxyphenyl)amino]phenyl}-3,4-(ethylenedioxy)thiophene
CID 58526576
2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 88966386
4,4'-(2,3-Dihydrothieno[3,4-b][1,4]dioxine-5,7-diyl)bis[N,N-bis(4-methoxyphenyl)aniline]
CID 102130343
N,N-bis(4-propoxyphenyl)-4-[2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]-4,5-bis[4-[4-(3,3,3-trifluoropropoxy)-N-[4-(3,3,3-trifluoropropoxy)phenyl]anilino]phenyl]thiophen-3-yl]aniline
CID 134463566
4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline
CID 134467200
N,N-bis[4-(3,3,3-trifluoropropoxy)phenyl]-4-[2,4,5-tris[4-[4-(3,3,3-trifluoropropoxy)-N-[4-(3,3,3-trifluoropropoxy)phenyl]anilino]phenyl]thiophen-3-yl]aniline
CID 134467274
10-(3,5-Difluorophenyl)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenothiazine
CID 142713020
2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-triphenylsilyloxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 173554113
E,E-2,5-Bis(4-[bis(4-methoxyphenyl)amino]styryl)-3,4-di(n-butoxy)thiophene
CID 101585351
2-[[3-cyano-4-hexoxy-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]methylidene]propanedinitrile
CID 139192755
N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline
CID 139256801
4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline
CID 139256808

Frequently Asked Questions

What is the IUPAC name of 4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline?
The IUPAC name of 4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline (CID 134463557) is 4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline.
What is the SMILES notation for 4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline?
The canonical SMILES for 4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline is CCCc1ccc(N(c2ccc(CCC)cc2)c2ccc(-c3sc(-c4ccc(N(c5ccc(CCC(F)(F)F)cc5)c5ccc(CCC(F)(F)F)cc5)cc4)c4c3OCCO4)cc2)cc1.
What is the InChIKey of 4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline?
The InChIKey is JPZYXYNUKMNORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50F6N2O2S/c1-3-5-37-7-19-43(20-8-37)61(44-21-9-38(6-4-2)10-22-44)47-27-15-41(16-28-47)51-49-50(64-36-35-63-49)52(65-51)42-17-29-48(30-18-42)62(45-23-11-39(12-24-45)31-33-53(55,56)57)46-25-13-40(14-26-46)32-34-54(58,59)60/h7-30H,3-6,31-36H2,1-2H3.
What are the key properties of 4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline?
4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline has a molecular weight of 905.06 g/mol, XLogP of 16.69, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-N-(4-propylphenyl)-N-[4-[5-[4-[4-(3,3,3-trifluoropropyl)-N-[4-(3,3,3-trifluoropropyl)phenyl]anilino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline is sourced from PubChem (CID 134463557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).