bis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline

C52H36Cl4N4OS2 — CID 139195011

IUPACbis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline
SMILESC(#Cc1ccc(-c2nnc(-c3ccc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)o2)s1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.ClCCl.ClCCl
InChIInChI=1S/C50H32N4OS2.2CH2Cl2/c1-5-13-39(14-6-1)53(40-15-7-2-8-16-40)43-27-21-37(22-28-43)25-31-45-33-35-47(56-45)49-51-52-50(55-49)48-36-34-46(57-48)32-26-38-23-29-44(30-24-38)54(41-17-9-3-10-18-41)42-19-11-4-12-20-42;2*2-1-3/h1-24,27-30,33-36H;2*1H2
InChIKeyMAOPYUNFGSDNCG-UHFFFAOYSA-N
MW938.83 g/mol
LogP16.11
Rot. Bonds8

About bis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline

bis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline (PubChem CID 139195011) has the molecular formula C52H36Cl4N4OS2 and a molecular weight of 938.83 g/mol. Its IUPAC name is bis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline.

Molecular Properties

Compound Namebis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline
PubChem CID139195011
Molecular FormulaC52H36Cl4N4OS2
Molecular Weight938.83 g/mol
Exact Mass936.11
IUPAC Namebis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline
SMILESC(#Cc1ccc(-c2nnc(-c3ccc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)o2)s1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.ClCCl.ClCCl
InChIInChI=1S/C50H32N4OS2.2CH2Cl2/c1-5-13-39(14-6-1)53(40-15-7-2-8-16-40)43-27-21-37(22-28-43)25-31-45-33-35-47(56-45)49-51-52-50(55-49)48-36-34-46(57-48)32-26-38-23-29-44(30-24-38)54(41-17-9-3-10-18-41)42-19-11-4-12-20-42;2*2-1-3/h1-24,27-30,33-36H;2*1H2
InChIKeyMAOPYUNFGSDNCG-UHFFFAOYSA-N
XLogP16.11
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.83
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline?
The IUPAC name of bis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline (CID 139195011) is bis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline.
What is the SMILES notation for bis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline?
The canonical SMILES for bis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline is C(#Cc1ccc(-c2nnc(-c3ccc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)o2)s1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.ClCCl.ClCCl.
What is the InChIKey of bis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline?
The InChIKey is MAOPYUNFGSDNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4OS2.2CH2Cl2/c1-5-13-39(14-6-1)53(40-15-7-2-8-16-40)43-27-21-37(22-28-43)25-31-45-33-35-47(56-45)49-51-52-50(55-49)48-36-34-46(57-48)32-26-38-23-29-44(30-24-38)54(41-17-9-3-10-18-41)42-19-11-4-12-20-42;2*2-1-3/h1-24,27-30,33-36H;2*1H2.
What are the key properties of bis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline?
bis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline has a molecular weight of 938.83 g/mol, XLogP of 16.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromethane);N,N-diphenyl-4-[2-[5-[5-[5-[2-[4-(N-phenylanilino)phenyl]ethynyl]thiophen-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]ethynyl]aniline is sourced from PubChem (CID 139195011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).