4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline

C44H27N3S3 — CID 166922201

IUPAC4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
SMILESc1ccc2c(c1)ccc1cc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5nc6ccccc6s5)cc4)cc3)sc12
InChIInChI=1S/C44H27N3S3/c1-2-8-36-28(7-1)13-14-32-27-41(48-42(32)36)29-15-21-33(22-16-29)47(34-23-17-30(18-24-34)43-45-37-9-3-5-11-39(37)49-43)35-25-19-31(20-26-35)44-46-38-10-4-6-12-40(38)50-44/h1-27H
InChIKeyIOENJHYDWOVQRJ-UHFFFAOYSA-N
MW693.92 g/mol
LogP13.74
Rot. Bonds6

About 4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline

4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline (PubChem CID 166922201) has the molecular formula C44H27N3S3 and a molecular weight of 693.92 g/mol. Its IUPAC name is 4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline.

Molecular Properties

Compound Name4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
PubChem CID166922201
Molecular FormulaC44H27N3S3
Molecular Weight693.92 g/mol
Exact Mass693.14
IUPAC Name4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
SMILESc1ccc2c(c1)ccc1cc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5nc6ccccc6s5)cc4)cc3)sc12
InChIInChI=1S/C44H27N3S3/c1-2-8-36-28(7-1)13-14-32-27-41(48-42(32)36)29-15-21-33(22-16-29)47(34-23-17-30(18-24-34)43-45-37-9-3-5-11-39(37)49-43)35-25-19-31(20-26-35)44-46-38-10-4-6-12-40(38)50-44/h1-27H
InChIKeyIOENJHYDWOVQRJ-UHFFFAOYSA-N
XLogP13.74
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.92
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline
CID 176651579
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 174247496
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
CID 59707513
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-[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
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine
CID 170266652
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
N-(4-benzo[g][1]benzothiol-2-ylphenyl)-4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-[4-(4-benzo[g][1]benzothiol-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline;N-[4-(4-benzo[g][1]benzothiol-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 165042446
N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 164744905
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine
CID 165150257
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-methylnaphthalen-1-amine
CID 59465011
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
CID 159040137

Frequently Asked Questions

What is the IUPAC name of 4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline?
The IUPAC name of 4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline (CID 166922201) is 4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline.
What is the SMILES notation for 4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline?
The canonical SMILES for 4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline is c1ccc2c(c1)ccc1cc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5nc6ccccc6s5)cc4)cc3)sc12.
What is the InChIKey of 4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline?
The InChIKey is IOENJHYDWOVQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3S3/c1-2-8-36-28(7-1)13-14-32-27-41(48-42(32)36)29-15-21-33(22-16-29)47(34-23-17-30(18-24-34)43-45-37-9-3-5-11-39(37)49-43)35-25-19-31(20-26-35)44-46-38-10-4-6-12-40(38)50-44/h1-27H.
What are the key properties of 4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline?
4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline has a molecular weight of 693.92 g/mol, XLogP of 13.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline is sourced from PubChem (CID 166922201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).