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

C58H40N6S3 — CID 158787180

IUPACN,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
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cccs4)c4nsnc34)cc2)cc1
InChIInChI=1S/C30H21N3S.C28H19N3S2/c1-4-10-22(11-5-1)27-20-21-28(30-29(27)31-34-32-30)23-16-18-26(19-17-23)33(24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-3-8-21(9-4-1)31(22-10-5-2-6-11-22)23-15-13-20(14-16-23)24-17-18-25(26-12-7-19-32-26)28-27(24)29-33-30-28/h1-21H;1-19H
InChIKeyIRVGFBMHFWUYJL-UHFFFAOYSA-N
MW917.20 g/mol
LogP17.05
Rot. Bonds10

About 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

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 (PubChem CID 158787180) has the molecular formula C58H40N6S3 and a molecular weight of 917.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID158787180
Molecular FormulaC58H40N6S3
Molecular Weight917.20 g/mol
Exact Mass916.25
IUPAC NameN,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
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cccs4)c4nsnc34)cc2)cc1
InChIInChI=1S/C30H21N3S.C28H19N3S2/c1-4-10-22(11-5-1)27-20-21-28(30-29(27)31-34-32-30)23-16-18-26(19-17-23)33(24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-3-8-21(9-4-1)31(22-10-5-2-6-11-22)23-15-13-20(14-16-23)24-17-18-25(26-12-7-19-32-26)28-27(24)29-33-30-28/h1-21H;1-19H
InChIKeyIRVGFBMHFWUYJL-UHFFFAOYSA-N
XLogP17.05
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.20
LogP ≤ 517.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline
CID 178112718
5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
CID 102398558
N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline
CID 177492463
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
N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]-6-thiophen-2-yl-1,3,5-triazin-2-yl]aniline
CID 102341987
N,3-diphenyl-N-(3-phenylphenyl)aniline;N,4-diphenyl-N-(4-phenylphenyl)aniline;2-phenyl-N,N-bis(2-phenylphenyl)aniline;3-phenyl-N,N-bis(3-phenylphenyl)aniline;4-phenyl-N,N-bis(4-phenylphenyl)aniline;4-thiophen-2-yl-N,N-bis(4-thiophen-2-ylphenyl)aniline
CID 162252868
N,N-diphenyl-4-(4-thiophen-2-ylnaphthalen-1-yl)naphthalen-1-amine
CID 139256573
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-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline
CID 102516014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cccs4)c4nsnc34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is IRVGFBMHFWUYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3S.C28H19N3S2/c1-4-10-22(11-5-1)27-20-21-28(30-29(27)31-34-32-30)23-16-18-26(19-17-23)33(24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-3-8-21(9-4-1)31(22-10-5-2-6-11-22)23-15-13-20(14-16-23)24-17-18-25(26-12-7-19-32-26)28-27(24)29-33-30-28/h1-21H;1-19H.
What are the key properties of 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?
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 has a molecular weight of 917.20 g/mol, XLogP of 17.05, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158787180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).