N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline

C59H61NO2S2 — CID 58825935

IUPACN-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline
SMILESCCCCCCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4cc(OCC(CC)CCCC)c(-c5ccc(-c6ccccc6)s5)cc4OC)s3)cc2)cc1
InChIInChI=1S/C59H61NO2S2/c1-5-8-10-13-19-44-24-30-49(31-25-44)60(50-32-26-46(27-33-50)45-20-14-11-15-21-45)51-34-28-48(29-35-51)57-37-38-58(64-57)52-41-55(62-42-43(7-3)18-9-6-2)53(40-54(52)61-4)59-39-36-56(63-59)47-22-16-12-17-23-47/h11-12,14-17,20-41,43H,5-10,13,18-19,42H2,1-4H3
InChIKeyKIULHLJVEVOGEI-UHFFFAOYSA-N
MW880.28 g/mol
LogP18.34
Rot. Bonds21

About N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline

N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline (PubChem CID 58825935) has the molecular formula C59H61NO2S2 and a molecular weight of 880.28 g/mol. Its IUPAC name is N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline
PubChem CID58825935
Molecular FormulaC59H61NO2S2
Molecular Weight880.28 g/mol
Exact Mass879.41
IUPAC NameN-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline
SMILESCCCCCCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4cc(OCC(CC)CCCC)c(-c5ccc(-c6ccccc6)s5)cc4OC)s3)cc2)cc1
InChIInChI=1S/C59H61NO2S2/c1-5-8-10-13-19-44-24-30-49(31-25-44)60(50-32-26-46(27-33-50)45-20-14-11-15-21-45)51-34-28-48(29-35-51)57-37-38-58(64-57)52-41-55(62-42-43(7-3)18-9-6-2)53(40-54(52)61-4)59-39-36-56(63-59)47-22-16-12-17-23-47/h11-12,14-17,20-41,43H,5-10,13,18-19,42H2,1-4H3
InChIKeyKIULHLJVEVOGEI-UHFFFAOYSA-N
XLogP18.34
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.28
LogP ≤ 518.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline (CID 58825935) is N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline is CCCCCCc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-c4cc(OCC(CC)CCCC)c(-c5ccc(-c6ccccc6)s5)cc4OC)s3)cc2)cc1.
What is the InChIKey of N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline?
The InChIKey is KIULHLJVEVOGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61NO2S2/c1-5-8-10-13-19-44-24-30-49(31-25-44)60(50-32-26-46(27-33-50)45-20-14-11-15-21-45)51-34-28-48(29-35-51)57-37-38-58(64-57)52-41-55(62-42-43(7-3)18-9-6-2)53(40-54(52)61-4)59-39-36-56(63-59)47-22-16-12-17-23-47/h11-12,14-17,20-41,43H,5-10,13,18-19,42H2,1-4H3.
What are the key properties of N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline?
N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline has a molecular weight of 880.28 g/mol, XLogP of 18.34, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 58825935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).