4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline

C56H72N2O4S2 — CID 153387926

IUPAC4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline
SMILESCCCCCCCCNc1ccc(-c2ccc(-c3cc(OC)c(Cc4c(OC)cc(-c5ccc(-c6ccc(N(CCC)CCCCCCCC)cc6)s5)cc4OC)c(OC)c3)s2)cc1
InChIInChI=1S/C56H72N2O4S2/c1-8-11-13-15-17-19-33-57-45-25-21-41(22-26-45)53-29-31-55(63-53)43-36-49(59-4)47(50(37-43)60-5)40-48-51(61-6)38-44(39-52(48)62-7)56-32-30-54(64-56)42-23-27-46(28-24-42)58(34-10-3)35-20-18-16-14-12-9-2/h21-32,36-39,57H,8-20,33-35,40H2,1-7H3
InChIKeyUVCRYWLLEZDHFO-UHFFFAOYSA-N
MW901.34 g/mol
LogP16.45
Rot. Bonds28

About 4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline

4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline (PubChem CID 153387926) has the molecular formula C56H72N2O4S2 and a molecular weight of 901.34 g/mol. Its IUPAC name is 4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline.

Molecular Properties

Compound Name4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline
PubChem CID153387926
Molecular FormulaC56H72N2O4S2
Molecular Weight901.34 g/mol
Exact Mass900.49
IUPAC Name4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline
SMILESCCCCCCCCNc1ccc(-c2ccc(-c3cc(OC)c(Cc4c(OC)cc(-c5ccc(-c6ccc(N(CCC)CCCCCCCC)cc6)s5)cc4OC)c(OC)c3)s2)cc1
InChIInChI=1S/C56H72N2O4S2/c1-8-11-13-15-17-19-33-57-45-25-21-41(22-26-45)53-29-31-55(63-53)43-36-49(59-4)47(50(37-43)60-5)40-48-51(61-6)38-44(39-52(48)62-7)56-32-30-54(64-56)42-23-27-46(28-24-42)58(34-10-3)35-20-18-16-14-12-9-2/h21-32,36-39,57H,8-20,33-35,40H2,1-7H3
InChIKeyUVCRYWLLEZDHFO-UHFFFAOYSA-N
XLogP16.45
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.34
LogP ≤ 516.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline with MolForge

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Related Compounds

2-[2-[4-[5-[(4-fluoro-N-propan-2-ylanilino)methyl]thiophen-2-yl]phenyl]ethylamino]ethanol;2-[4-[2-(6-methoxy-2,3-dihydro-1-benzofuran-2-yl)ethyl]phenoxy]ethanol
CID 68409395
4-[5-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline
CID 122634734
4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline
CID 146243247
4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline
CID 153277370
4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline;methanol
CID 153387925
4-[5-[4-[[4-[5-[4-(dioctylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dioctylaniline
CID 156324755
4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2lambda5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline
CID 167296511
4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2lambda5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diethylaniline
CID 167296524
5,11-Bis[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2lambda5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol
CID 167296534
4-[11-[4-(diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diethylaniline
CID 167296536
N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline
CID 167296544
4-[8-(2,6-dimethoxyphenyl)-2-hydroxy-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphoniatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline
CID 167296554

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline?
The IUPAC name of 4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline (CID 153387926) is 4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline.
What is the SMILES notation for 4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline?
The canonical SMILES for 4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline is CCCCCCCCNc1ccc(-c2ccc(-c3cc(OC)c(Cc4c(OC)cc(-c5ccc(-c6ccc(N(CCC)CCCCCCCC)cc6)s5)cc4OC)c(OC)c3)s2)cc1.
What is the InChIKey of 4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline?
The InChIKey is UVCRYWLLEZDHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72N2O4S2/c1-8-11-13-15-17-19-33-57-45-25-21-41(22-26-45)53-29-31-55(63-53)43-36-49(59-4)47(50(37-43)60-5)40-48-51(61-6)38-44(39-52(48)62-7)56-32-30-54(64-56)42-23-27-46(28-24-42)58(34-10-3)35-20-18-16-14-12-9-2/h21-32,36-39,57H,8-20,33-35,40H2,1-7H3.
What are the key properties of 4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline?
4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline has a molecular weight of 901.34 g/mol, XLogP of 16.45, 28 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline is sourced from PubChem (CID 153387926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).