N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline

C50H34N4S2 — CID 153182359

IUPACN,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4sc(-c5nc6cc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc6s5)nc4c3)cc2)cc1
InChIInChI=1S/C50H34N4S2/c1-5-13-39(14-6-1)53(40-15-7-2-8-16-40)43-27-21-35(22-28-43)37-25-31-47-45(33-37)51-49(55-47)50-52-46-34-38(26-32-48(46)56-50)36-23-29-44(30-24-36)54(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-34H
InChIKeyWGKKKBXQLZCVET-UHFFFAOYSA-N
MW754.98 g/mol
LogP14.85
Rot. Bonds9

About N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline

N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline (PubChem CID 153182359) has the molecular formula C50H34N4S2 and a molecular weight of 754.98 g/mol. Its IUPAC name is N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline
PubChem CID153182359
Molecular FormulaC50H34N4S2
Molecular Weight754.98 g/mol
Exact Mass754.22
IUPAC NameN,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4sc(-c5nc6cc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc6s5)nc4c3)cc2)cc1
InChIInChI=1S/C50H34N4S2/c1-5-13-39(14-6-1)53(40-15-7-2-8-16-40)43-27-21-35(22-28-43)37-25-31-47-45(33-37)51-49(55-47)50-52-46-34-38(26-32-48(46)56-50)36-23-29-44(30-24-36)54(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-34H
InChIKeyWGKKKBXQLZCVET-UHFFFAOYSA-N
XLogP14.85
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.98
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 163963879
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-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
CID 159040137
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]-N-phenylanthracen-2-amine
CID 165150257
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 171412021
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 153310249
2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 170681601
2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 147771386
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731651
N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-5-yl)phenyl]aniline
CID 171455636

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline?
The IUPAC name of N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline (CID 153182359) is N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline?
The canonical SMILES for N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4sc(-c5nc6cc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc6s5)nc4c3)cc2)cc1.
What is the InChIKey of N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline?
The InChIKey is WGKKKBXQLZCVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4S2/c1-5-13-39(14-6-1)53(40-15-7-2-8-16-40)43-27-21-35(22-28-43)37-25-31-47-45(33-37)51-49(55-47)50-52-46-34-38(26-32-48(46)56-50)36-23-29-44(30-24-36)54(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-34H.
What are the key properties of N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline?
N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline has a molecular weight of 754.98 g/mol, XLogP of 14.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline is sourced from PubChem (CID 153182359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).