4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline

C42H66N2O4S — CID 129061294

IUPAC4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline
SMILESCCCCCCc1cc(-c2c(OC(C)(C)C)cc(N(C)C)cc2OC(C)(C)C)sc1-c1c(OC(C)(C)C)cc(N(C)C)cc1OC(C)(C)C
InChIInChI=1S/C42H66N2O4S/c1-18-19-20-21-22-28-23-35(36-31(45-39(2,3)4)24-29(43(14)15)25-32(36)46-40(5,6)7)49-38(28)37-33(47-41(8,9)10)26-30(44(16)17)27-34(37)48-42(11,12)13/h23-27H,18-22H2,1-17H3
InChIKeyHCNKMZZOKGBKEF-UHFFFAOYSA-N
MW695.07 g/mol
LogP12.05
Rot. Bonds13

About 4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline

4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline (PubChem CID 129061294) has the molecular formula C42H66N2O4S and a molecular weight of 695.07 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline.

Molecular Properties

Compound Name4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline
PubChem CID129061294
Molecular FormulaC42H66N2O4S
Molecular Weight695.07 g/mol
Exact Mass694.47
IUPAC Name4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline
SMILESCCCCCCc1cc(-c2c(OC(C)(C)C)cc(N(C)C)cc2OC(C)(C)C)sc1-c1c(OC(C)(C)C)cc(N(C)C)cc1OC(C)(C)C
InChIInChI=1S/C42H66N2O4S/c1-18-19-20-21-22-28-23-35(36-31(45-39(2,3)4)24-29(43(14)15)25-32(36)46-40(5,6)7)49-38(28)37-33(47-41(8,9)10)26-30(44(16)17)27-34(37)48-42(11,12)13/h23-27H,18-22H2,1-17H3
InChIKeyHCNKMZZOKGBKEF-UHFFFAOYSA-N
XLogP12.05
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.07
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline with MolForge

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Related Compounds

1-hexyl-2,4-bis[(2-methylpropan-2-yl)oxy]benzene
CID 154145604
3,4,5-tributyl-N,N-dimethylaniline
CID 170058767
4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole
CID 164831313
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58239839
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-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
3-hexyl-2,5-bis(4-pentoxythiophen-2-yl)thiophene
CID 101104618
5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene
CID 58090528

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline?
The IUPAC name of 4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline (CID 129061294) is 4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline.
What is the SMILES notation for 4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline?
The canonical SMILES for 4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline is CCCCCCc1cc(-c2c(OC(C)(C)C)cc(N(C)C)cc2OC(C)(C)C)sc1-c1c(OC(C)(C)C)cc(N(C)C)cc1OC(C)(C)C.
What is the InChIKey of 4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline?
The InChIKey is HCNKMZZOKGBKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N2O4S/c1-18-19-20-21-22-28-23-35(36-31(45-39(2,3)4)24-29(43(14)15)25-32(36)46-40(5,6)7)49-38(28)37-33(47-41(8,9)10)26-30(44(16)17)27-34(37)48-42(11,12)13/h23-27H,18-22H2,1-17H3.
What are the key properties of 4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline?
4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline has a molecular weight of 695.07 g/mol, XLogP of 12.05, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(dimethylamino)-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]-4-hexylthiophen-2-yl]-N,N-dimethyl-3,5-bis[(2-methylpropan-2-yl)oxy]aniline is sourced from PubChem (CID 129061294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).