N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline

C64H71NOS2 — CID 58825940

IUPACN-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline
SMILESCCCCCCc1cc(-c2ccccc2)sc1-c1ccc(-c2sc(-c3ccc(N(c4ccc(OCC(CC)CCCC)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2CCCCCC)cc1
InChIInChI=1S/C64H71NOS2/c1-5-9-12-16-27-55-45-61(51-25-20-15-21-26-51)67-63(55)53-29-31-54(32-30-53)64-56(28-17-13-10-6-2)46-62(68-64)52-35-39-58(40-36-52)65(57-37-33-50(34-38-57)49-23-18-14-19-24-49)59-41-43-60(44-42-59)66-47-48(8-4)22-11-7-3/h14-15,18-21,23-26,29-46,48H,5-13,16-17,22,27-28,47H2,1-4H3
InChIKeyNWRGJLNCKLXQGH-UHFFFAOYSA-N
MW934.41 g/mol
LogP20.46
Rot. Bonds25

About N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline

N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline (PubChem CID 58825940) has the molecular formula C64H71NOS2 and a molecular weight of 934.41 g/mol. Its IUPAC name is N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline
PubChem CID58825940
Molecular FormulaC64H71NOS2
Molecular Weight934.41 g/mol
Exact Mass933.50
IUPAC NameN-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline
SMILESCCCCCCc1cc(-c2ccccc2)sc1-c1ccc(-c2sc(-c3ccc(N(c4ccc(OCC(CC)CCCC)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2CCCCCC)cc1
InChIInChI=1S/C64H71NOS2/c1-5-9-12-16-27-55-45-61(51-25-20-15-21-26-51)67-63(55)53-29-31-54(32-30-53)64-56(28-17-13-10-6-2)46-62(68-64)52-35-39-58(40-36-52)65(57-37-33-50(34-38-57)49-23-18-14-19-24-49)59-41-43-60(44-42-59)66-47-48(8-4)22-11-7-3/h14-15,18-21,23-26,29-46,48H,5-13,16-17,22,27-28,47H2,1-4H3
InChIKeyNWRGJLNCKLXQGH-UHFFFAOYSA-N
XLogP20.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.41
LogP ≤ 520.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[4-[4-(5-bromo-3-dodecylthiophen-2-yl)phenyl]phenyl]-3-dodecylthiophene;N-[4-[4-dodecyl-5-[4-[4-(3-dodecyl-5-phenylthiophen-2-yl)phenyl]phenyl]thiophen-2-yl]phenyl]-N-[4-(2-ethylhexoxy)phenyl]-4-phenylaniline;N-[4-(2-ethylhexoxy)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 160955666
1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
CID 102199896
4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane
CID 161127985
3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol
CID 102295893
3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125
N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
CID 98047352
4-[4-decyl-5-[2-[5-[3-decyl-5-[4-decyl-5-[2-[3-decyl-5-[4-decyl-5-[2-[5-[3-decyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]-N,N-diphenylaniline
CID 102487749
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]-N,N-bis[4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]phenyl]aniline
CID 118468095
4-[4-hexyl-5-[5-[3-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 132518710
3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline?
The IUPAC name of N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline (CID 58825940) is N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline.
What is the SMILES notation for N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline?
The canonical SMILES for N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline is CCCCCCc1cc(-c2ccccc2)sc1-c1ccc(-c2sc(-c3ccc(N(c4ccc(OCC(CC)CCCC)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2CCCCCC)cc1.
What is the InChIKey of N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline?
The InChIKey is NWRGJLNCKLXQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H71NOS2/c1-5-9-12-16-27-55-45-61(51-25-20-15-21-26-51)67-63(55)53-29-31-54(32-30-53)64-56(28-17-13-10-6-2)46-62(68-64)52-35-39-58(40-36-52)65(57-37-33-50(34-38-57)49-23-18-14-19-24-49)59-41-43-60(44-42-59)66-47-48(8-4)22-11-7-3/h14-15,18-21,23-26,29-46,48H,5-13,16-17,22,27-28,47H2,1-4H3.
What are the key properties of N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline?
N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline has a molecular weight of 934.41 g/mol, XLogP of 20.46, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline is sourced from PubChem (CID 58825940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).