4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine

C37H27N3S — CID 166918017

IUPAC4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C37H27N3S/c1-4-12-28(13-5-1)29-20-22-33(23-21-29)40(37-38-35-18-10-11-19-36(35)41-37)34-26-24-32(25-27-34)39(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-27H
InChIKeySOGZGIPIPBWJMG-UHFFFAOYSA-N
MW545.71 g/mol
LogP10.90
Rot. Bonds7

About 4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine

4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 166918017) has the molecular formula C37H27N3S and a molecular weight of 545.71 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
PubChem CID166918017
Molecular FormulaC37H27N3S
Molecular Weight545.71 g/mol
Exact Mass545.19
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C37H27N3S/c1-4-12-28(13-5-1)29-20-22-33(23-21-29)40(37-38-35-18-10-11-19-36(35)41-37)34-26-24-32(25-27-34)39(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-27H
InChIKeySOGZGIPIPBWJMG-UHFFFAOYSA-N
XLogP10.90
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine
CID 176587430
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
N,6-diphenyl-N-[4-[4-[phenyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]phenyl]phenyl]-1,3-benzothiazol-2-amine
CID 146642704
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158722839
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
CID 159040137
N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-[4-[4-(N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 59510908
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 160679121
N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,4-diphenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 159598544
1-N,1-N-diphenyl-4-N-[4-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(4-phenylphenyl)anilino]phenyl]phenyl]phenyl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59601029
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 158445844
N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 58925038

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine (CID 166918017) is 4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine is c1ccc(-c2ccc(N(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?
The InChIKey is SOGZGIPIPBWJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3S/c1-4-12-28(13-5-1)29-20-22-33(23-21-29)40(37-38-35-18-10-11-19-36(35)41-37)34-26-24-32(25-27-34)39(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-27H.
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?
4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 545.71 g/mol, XLogP of 10.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 166918017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).