N,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline

C37H45NO2S — CID 135027173

IUPACN,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline
SMILESCCCCCCOc1ccc(N(c2ccc(/C=C/c3ccc(C)s3)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C37H45NO2S/c1-4-6-8-10-28-39-35-22-18-33(19-23-35)38(34-20-24-36(25-21-34)40-29-11-9-7-5-2)32-16-13-31(14-17-32)15-27-37-26-12-30(3)41-37/h12-27H,4-11,28-29H2,1-3H3/b27-15+
InChIKeyOVLRXWGDINBWHI-JFLMPSFJSA-N
MW567.84 g/mol
LogP11.61
Rot. Bonds17

About N,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline

N,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline (PubChem CID 135027173) has the molecular formula C37H45NO2S and a molecular weight of 567.84 g/mol. Its IUPAC name is N,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline
PubChem CID135027173
Molecular FormulaC37H45NO2S
Molecular Weight567.84 g/mol
Exact Mass567.32
IUPAC NameN,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline
SMILESCCCCCCOc1ccc(N(c2ccc(/C=C/c3ccc(C)s3)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C37H45NO2S/c1-4-6-8-10-28-39-35-22-18-33(19-23-35)38(34-20-24-36(25-21-34)40-29-11-9-7-5-2)32-16-13-31(14-17-32)15-27-37-26-12-30(3)41-37/h12-27H,4-11,28-29H2,1-3H3/b27-15+
InChIKeyOVLRXWGDINBWHI-JFLMPSFJSA-N
XLogP11.61
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.84
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline?
The IUPAC name of N,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline (CID 135027173) is N,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline?
The canonical SMILES for N,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline is CCCCCCOc1ccc(N(c2ccc(/C=C/c3ccc(C)s3)cc2)c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of N,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline?
The InChIKey is OVLRXWGDINBWHI-JFLMPSFJSA-N. The full InChI is InChI=1S/C37H45NO2S/c1-4-6-8-10-28-39-35-22-18-33(19-23-35)38(34-20-24-36(25-21-34)40-29-11-9-7-5-2)32-16-13-31(14-17-32)15-27-37-26-12-30(3)41-37/h12-27H,4-11,28-29H2,1-3H3/b27-15+.
What are the key properties of N,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline?
N,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline has a molecular weight of 567.84 g/mol, XLogP of 11.61, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-hexoxyphenyl)-4-[(E)-2-(5-methylthiophen-2-yl)ethenyl]aniline is sourced from PubChem (CID 135027173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).