N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline

C43H26N4S3 — CID 168765679

IUPACN,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline
SMILESc1ccc2sc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5nccc6sc7ccccc7c56)cc4)cc3)nc2c1
InChIInChI=1S/C43H26N4S3/c1-4-10-36-33(7-1)40-39(48-36)25-26-44-41(40)27-13-19-30(20-14-27)47(31-21-15-28(16-22-31)42-45-34-8-2-5-11-37(34)49-42)32-23-17-29(18-24-32)43-46-35-9-3-6-12-38(35)50-43/h1-26H
InChIKeyALTFMKLMAQODOE-UHFFFAOYSA-N
MW694.91 g/mol
LogP13.14
Rot. Bonds6

About N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline

N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline (PubChem CID 168765679) has the molecular formula C43H26N4S3 and a molecular weight of 694.91 g/mol. Its IUPAC name is N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline.

Molecular Properties

Compound NameN,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline
PubChem CID168765679
Molecular FormulaC43H26N4S3
Molecular Weight694.91 g/mol
Exact Mass694.13
IUPAC NameN,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline
SMILESc1ccc2sc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5nccc6sc7ccccc7c56)cc4)cc3)nc2c1
InChIInChI=1S/C43H26N4S3/c1-4-10-36-33(7-1)40-39(48-36)25-26-44-41(40)27-13-19-30(20-14-27)47(31-21-15-28(16-22-31)42-45-34-8-2-5-11-37(34)49-42)32-23-17-29(18-24-32)43-46-35-9-3-6-12-38(35)50-43/h1-26H
InChIKeyALTFMKLMAQODOE-UHFFFAOYSA-N
XLogP13.14
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.91
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-4-phthalazin-6-yl-N-(4-phthalazin-6-ylphenyl)aniline
CID 168765357
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
N,N-bis[4-([1]benzothiolo[3,2-c]pyridin-1-yl)phenyl]-7-naphthalen-2-ylphenanthren-2-amine
CID 170404964
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
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
2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine
CID 174247864
4-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 166922201
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline
CID 167263888
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine
CID 165150257

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline?
The IUPAC name of N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline (CID 168765679) is N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline.
What is the SMILES notation for N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline?
The canonical SMILES for N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline is c1ccc2sc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5nccc6sc7ccccc7c56)cc4)cc3)nc2c1.
What is the InChIKey of N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline?
The InChIKey is ALTFMKLMAQODOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4S3/c1-4-10-36-33(7-1)40-39(48-36)25-26-44-41(40)27-13-19-30(20-14-27)47(31-21-15-28(16-22-31)42-45-34-8-2-5-11-37(34)49-42)32-23-17-29(18-24-32)43-46-35-9-3-6-12-38(35)50-43/h1-26H.
What are the key properties of N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline?
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline has a molecular weight of 694.91 g/mol, XLogP of 13.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-([1]benzothiolo[3,2-c]pyridin-1-yl)aniline is sourced from PubChem (CID 168765679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).