ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline

C32H29N4S+ — CID 178112718

IUPACethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline
SMILESCC.C[n+]1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)cc1
InChIInChI=1S/C30H23N4S.C2H6/c1-33-20-18-23(19-21-33)28-17-16-27(29-30(28)32-35-31-29)22-12-14-26(15-13-22)34(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-2/h2-21H,1H3;1-2H3/q+1;
InChIKeyZSOLWJMNEVAYTA-UHFFFAOYSA-N
MW501.68 g/mol
LogP8.35
Rot. Bonds5

About ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline

ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline (PubChem CID 178112718) has the molecular formula C32H29N4S+ and a molecular weight of 501.68 g/mol. Its IUPAC name is ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Nameethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline
PubChem CID178112718
Molecular FormulaC32H29N4S+
Molecular Weight501.68 g/mol
Exact Mass501.21
IUPAC Nameethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline
SMILESCC.C[n+]1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)cc1
InChIInChI=1S/C30H23N4S.C2H6/c1-33-20-18-23(19-21-33)28-17-16-27(29-30(28)32-35-31-29)22-12-14-26(15-13-22)34(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-2/h2-21H,1H3;1-2H3/q+1;
InChIKeyZSOLWJMNEVAYTA-UHFFFAOYSA-N
XLogP8.35
TPSA32.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.68
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
N,N-diphenyl-4-(7-phenyl-2,1,3-benzothiadiazol-4-yl)aniline;N,N-diphenyl-4-(4-thiophen-2-yl-2,1,3-benzothiadiazol-7-yl)aniline
CID 158787180
N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline
CID 177045461
N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline
CID 177492463
N-phenyl-N-[4-(7-phenyl-2,1,3-benzothiadiazol-4-yl)phenyl]-3-[3-(N-[4-(4-thiophen-2-yl-2,1,3-benzothiadiazol-7-yl)phenyl]anilino)phenyl]aniline
CID 138468981
N,N-diphenyl-4-[1-[4-(N-phenylanilino)phenyl]-2,2-bis[5-[7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]aniline
CID 132937114
5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
CID 102398558
N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]aniline
CID 102293177
5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione
CID 118530599
N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;ethane
CID 143515973
4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 123446460
7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine
CID 155135880

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline?
The IUPAC name of ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline (CID 178112718) is ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline.
What is the SMILES notation for ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline?
The canonical SMILES for ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline is CC.C[n+]1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)cc1.
What is the InChIKey of ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline?
The InChIKey is ZSOLWJMNEVAYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N4S.C2H6/c1-33-20-18-23(19-21-33)28-17-16-27(29-30(28)32-35-31-29)22-12-14-26(15-13-22)34(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-2/h2-21H,1H3;1-2H3/q+1;.
What are the key properties of ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline?
ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline has a molecular weight of 501.68 g/mol, XLogP of 8.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline is sourced from PubChem (CID 178112718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).