N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline

C46H30N4S — CID 66775613

IUPACN,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline
SMILESC(#Cc1ccc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc12)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H30N4S/c1-5-13-39(14-6-1)49(40-15-7-2-8-16-40)43-31-23-35(24-32-43)21-27-37-29-30-38(46-45(37)47-51-48-46)28-22-36-25-33-44(34-26-36)50(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-20,23-26,29-34H
InChIKeyYFHIWDJTGLXZSN-UHFFFAOYSA-N
MW670.84 g/mol
LogP11.43
Rot. Bonds6

About N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline

N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline (PubChem CID 66775613) has the molecular formula C46H30N4S and a molecular weight of 670.84 g/mol. Its IUPAC name is N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline
PubChem CID66775613
Molecular FormulaC46H30N4S
Molecular Weight670.84 g/mol
Exact Mass670.22
IUPAC NameN,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline
SMILESC(#Cc1ccc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc12)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H30N4S/c1-5-13-39(14-6-1)49(40-15-7-2-8-16-40)43-31-23-35(24-32-43)21-27-37-29-30-38(46-45(37)47-51-48-46)28-22-36-25-33-44(34-26-36)50(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-20,23-26,29-34H
InChIKeyYFHIWDJTGLXZSN-UHFFFAOYSA-N
XLogP11.43
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline?
The IUPAC name of N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline (CID 66775613) is N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline?
The canonical SMILES for N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline is C(#Cc1ccc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc12)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline?
The InChIKey is YFHIWDJTGLXZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4S/c1-5-13-39(14-6-1)49(40-15-7-2-8-16-40)43-31-23-35(24-32-43)21-27-37-29-30-38(46-45(37)47-51-48-46)28-22-36-25-33-44(34-26-36)50(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-20,23-26,29-34H.
What are the key properties of N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline?
N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline has a molecular weight of 670.84 g/mol, XLogP of 11.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]aniline is sourced from PubChem (CID 66775613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).