N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline

C38H48N2S2 — CID 102315349

IUPACN,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline
SMILESCCCCN(CCCC)c1ccc(-c2ccc(C#Cc3ccc(-c4ccc(N(CCCC)CCCC)cc4)s3)s2)cc1
InChIInChI=1S/C38H48N2S2/c1-5-9-27-39(28-10-6-2)33-17-13-31(14-18-33)37-25-23-35(41-37)21-22-36-24-26-38(42-36)32-15-19-34(20-16-32)40(29-11-7-3)30-12-8-4/h13-20,23-26H,5-12,27-30H2,1-4H3
InChIKeyBOVPOWMUFZVJIO-UHFFFAOYSA-N
MW596.95 g/mol
LogP11.36
Rot. Bonds16

About N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline

N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline (PubChem CID 102315349) has the molecular formula C38H48N2S2 and a molecular weight of 596.95 g/mol. Its IUPAC name is N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline
PubChem CID102315349
Molecular FormulaC38H48N2S2
Molecular Weight596.95 g/mol
Exact Mass596.33
IUPAC NameN,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline
SMILESCCCCN(CCCC)c1ccc(-c2ccc(C#Cc3ccc(-c4ccc(N(CCCC)CCCC)cc4)s3)s2)cc1
InChIInChI=1S/C38H48N2S2/c1-5-9-27-39(28-10-6-2)33-17-13-31(14-18-33)37-25-23-35(41-37)21-22-36-24-26-38(42-36)32-15-19-34(20-16-32)40(29-11-7-3)30-12-8-4/h13-20,23-26H,5-12,27-30H2,1-4H3
InChIKeyBOVPOWMUFZVJIO-UHFFFAOYSA-N
XLogP11.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.95
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate
CID 87095523
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CID 139253878
4-[4-(dibutylamino)phenyl]aniline
CID 174369648
N,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline
CID 102315348
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
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CID 20558578
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CID 71367267
N,N-dibutyl-4-fluoroaniline
CID 15399711
N,N-dibutyl-4-phosphanylaniline
CID 175417850
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
2,5-bis[5-[2-(5-butylthiophen-2-yl)ethynyl]thiophen-2-yl]thiophene
CID 58825507

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline?
The IUPAC name of N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline (CID 102315349) is N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline?
The canonical SMILES for N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline is CCCCN(CCCC)c1ccc(-c2ccc(C#Cc3ccc(-c4ccc(N(CCCC)CCCC)cc4)s3)s2)cc1.
What is the InChIKey of N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline?
The InChIKey is BOVPOWMUFZVJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2S2/c1-5-9-27-39(28-10-6-2)33-17-13-31(14-18-33)37-25-23-35(41-37)21-22-36-24-26-38(42-36)32-15-19-34(20-16-32)40(29-11-7-3)30-12-8-4/h13-20,23-26H,5-12,27-30H2,1-4H3.
What are the key properties of N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline?
N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline has a molecular weight of 596.95 g/mol, XLogP of 11.36, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[5-[2-[5-[4-(dibutylamino)phenyl]thiophen-2-yl]ethynyl]thiophen-2-yl]aniline is sourced from PubChem (CID 102315349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).