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

C66H68N2O6S3 — CID 132518710

IUPAC4-[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
SMILESCCCCCCc1cc(-c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)sc1-c1sc(-c2sc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2CCCCCC)c2c1OCCO2
InChIInChI=1S/C66H68N2O6S3/c1-7-9-11-13-15-47-43-59(45-17-21-49(22-18-45)67(51-25-33-55(69-3)34-26-51)52-27-35-56(70-4)36-28-52)75-63(47)65-61-62(74-42-41-73-61)66(77-65)64-48(16-14-12-10-8-2)44-60(76-64)46-19-23-50(24-20-46)68(53-29-37-57(71-5)38-30-53)54-31-39-58(72-6)40-32-54/h17-40,43-44H,7-16,41-42H2,1-6H3
InChIKeyURVMWYJIDFNKJM-UHFFFAOYSA-N
MW1081.48 g/mol
LogP19.53
Rot. Bonds24

About 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

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 (PubChem CID 132518710) has the molecular formula C66H68N2O6S3 and a molecular weight of 1081.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID132518710
Molecular FormulaC66H68N2O6S3
Molecular Weight1081.48 g/mol
Exact Mass1080.42
IUPAC Name4-[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
SMILESCCCCCCc1cc(-c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)sc1-c1sc(-c2sc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2CCCCCC)c2c1OCCO2
InChIInChI=1S/C66H68N2O6S3/c1-7-9-11-13-15-47-43-59(45-17-21-49(22-18-45)67(51-25-33-55(69-3)34-26-51)52-27-35-56(70-4)36-28-52)75-63(47)65-61-62(74-42-41-73-61)66(77-65)64-48(16-14-12-10-8-2)44-60(76-64)46-19-23-50(24-20-46)68(53-29-37-57(71-5)38-30-53)54-31-39-58(72-6)40-32-54/h17-40,43-44H,7-16,41-42H2,1-6H3
InChIKeyURVMWYJIDFNKJM-UHFFFAOYSA-N
XLogP19.53
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.48
LogP ≤ 519.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-chloro-3-hexyl-5-(4-methoxyphenyl)thiophene
CID 102205396
4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline
CID 102383573
7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 58233017
N-(4-hexoxyphenyl)-4-(5-thieno[3,2-b]thiophen-5-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N-[4-(5-thieno[3,2-b]thiophen-5-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]aniline
CID 118283115
[4-(N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]-4-methylanilino)phenyl] acetate
CID 144857344
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
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 76710131
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
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
4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 90148125
N-(4-methoxyphenyl)-4-thieno[3,2-b]thiophen-5-yl-N-(4-thieno[3,2-b]thiophen-5-ylphenyl)aniline
CID 118274774

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1cc(-c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)sc1-c1sc(-c2sc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2CCCCCC)c2c1OCCO2.
What is the InChIKey of 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?
The InChIKey is URVMWYJIDFNKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68N2O6S3/c1-7-9-11-13-15-47-43-59(45-17-21-49(22-18-45)67(51-25-33-55(69-3)34-26-51)52-27-35-56(70-4)36-28-52)75-63(47)65-61-62(74-42-41-73-61)66(77-65)64-48(16-14-12-10-8-2)44-60(76-64)46-19-23-50(24-20-46)68(53-29-37-57(71-5)38-30-53)54-31-39-58(72-6)40-32-54/h17-40,43-44H,7-16,41-42H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1081.48 g/mol, XLogP of 19.53, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132518710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).