4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline

C44H34N4S — CID 122234035

IUPAC4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
SMILESCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(C)cc5)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C44H34N4S/c1-31-13-21-37(22-14-31)47(35-9-5-3-6-10-35)39-25-17-33(18-26-39)41-29-30-42(44-43(41)45-49-46-44)34-19-27-40(28-20-34)48(36-11-7-4-8-12-36)38-23-15-32(2)16-24-38/h3-30H,1-2H3
InChIKeyMTVYKNXTXQBOLR-UHFFFAOYSA-N
MW650.85 g/mol
LogP12.58
Rot. Bonds8

About 4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline

4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline (PubChem CID 122234035) has the molecular formula C44H34N4S and a molecular weight of 650.85 g/mol. Its IUPAC name is 4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
PubChem CID122234035
Molecular FormulaC44H34N4S
Molecular Weight650.85 g/mol
Exact Mass650.25
IUPAC Name4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
SMILESCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(C)cc5)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C44H34N4S/c1-31-13-21-37(22-14-31)47(35-9-5-3-6-10-35)39-25-17-33(18-26-39)41-29-30-42(44-43(41)45-49-46-44)34-19-27-40(28-20-34)48(36-11-7-4-8-12-36)38-23-15-32(2)16-24-38/h3-30H,1-2H3
InChIKeyMTVYKNXTXQBOLR-UHFFFAOYSA-N
XLogP12.58
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline
CID 178112718
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-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline
CID 177492463
4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 123446460
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
CID 102398558
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
2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 89388657
2-[[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-4-yl]imino]propanedinitrile
CID 164765035

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline?
The IUPAC name of 4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline (CID 122234035) is 4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline is Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(C)cc5)cc4)c4nsnc34)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline?
The InChIKey is MTVYKNXTXQBOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4S/c1-31-13-21-37(22-14-31)47(35-9-5-3-6-10-35)39-25-17-33(18-26-39)41-29-30-42(44-43(41)45-49-46-44)34-19-27-40(28-20-34)48(36-11-7-4-8-12-36)38-23-15-32(2)16-24-38/h3-30H,1-2H3.
What are the key properties of 4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline?
4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline has a molecular weight of 650.85 g/mol, XLogP of 12.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline is sourced from PubChem (CID 122234035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).