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

C58H38N6S3 — CID 138468981

IUPACN-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
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4cccc(-c5cccc(N(c6ccccc6)c6ccc(-c7ccc(-c8cccs8)c8nsnc78)cc6)c5)c4)cc3)c3nsnc23)cc1
InChIInChI=1S/C58H38N6S3/c1-4-13-39(14-5-1)50-32-33-51(56-55(50)59-66-60-56)40-24-28-46(29-25-40)63(44-17-6-2-7-18-44)48-21-10-15-42(37-48)43-16-11-22-49(38-43)64(45-19-8-3-9-20-45)47-30-26-41(27-31-47)52-34-35-53(54-23-12-36-65-54)58-57(52)61-67-62-58/h1-38H
InChIKeyOKJHLRBLINMOHW-UHFFFAOYSA-N
MW915.19 g/mol
LogP17.03
Rot. Bonds11

About 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

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 (PubChem CID 138468981) has the molecular formula C58H38N6S3 and a molecular weight of 915.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID138468981
Molecular FormulaC58H38N6S3
Molecular Weight915.19 g/mol
Exact Mass914.23
IUPAC NameN-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
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4cccc(-c5cccc(N(c6ccccc6)c6ccc(-c7ccc(-c8cccs8)c8nsnc78)cc6)c5)c4)cc3)c3nsnc23)cc1
InChIInChI=1S/C58H38N6S3/c1-4-13-39(14-5-1)50-32-33-51(56-55(50)59-66-60-56)40-24-28-46(29-25-40)63(44-17-6-2-7-18-44)48-21-10-15-42(37-48)43-16-11-22-49(38-43)64(45-19-8-3-9-20-45)47-30-26-41(27-31-47)52-34-35-53(54-23-12-36-65-54)58-57(52)61-67-62-58/h1-38H
InChIKeyOKJHLRBLINMOHW-UHFFFAOYSA-N
XLogP17.03
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.19
LogP ≤ 517.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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,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
ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline
CID 178112718
N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline
CID 177492463
5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
CID 102398558
3-phenyl-N-(4-phenylphenyl)-N-[4-[2-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 121386998
methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
CID 88849099
N,N-diphenyl-3-[4-[3-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline;N,N-diphenyl-3-[4-[3-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[3-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 159305688
N,3-diphenyl-N-[4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 59090384
N,3-diphenyl-N-[4-[4-(N-[4-[4-(N-[4-[4-(N-(3-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 22013506
1-N,1-N,4-N-triphenyl-4-N-[3-[3-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 131863770
1-N,1-N,3-N,3-N-tetraphenyl-5-thiophen-2-ylbenzene-1,3-diamine
CID 23074711

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4cccc(-c5cccc(N(c6ccccc6)c6ccc(-c7ccc(-c8cccs8)c8nsnc78)cc6)c5)c4)cc3)c3nsnc23)cc1.
What is the InChIKey of 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?
The InChIKey is OKJHLRBLINMOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N6S3/c1-4-13-39(14-5-1)50-32-33-51(56-55(50)59-66-60-56)40-24-28-46(29-25-40)63(44-17-6-2-7-18-44)48-21-10-15-42(37-48)43-16-11-22-49(38-43)64(45-19-8-3-9-20-45)47-30-26-41(27-31-47)52-34-35-53(54-23-12-36-65-54)58-57(52)61-67-62-58/h1-38H.
What are the key properties of 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?
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 has a molecular weight of 915.19 g/mol, XLogP of 17.03, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138468981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).