N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine

C50H34N4S2 — CID 176587430

IUPACN-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5nc6ccccc6s5)cc4)cc3)c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C50H34N4S2/c1-3-11-35(12-4-1)37-19-27-41(28-20-37)53(49-51-45-15-7-9-17-47(45)55-49)43-31-23-39(24-32-43)40-25-33-44(34-26-40)54(50-52-46-16-8-10-18-48(46)56-50)42-29-21-38(22-30-42)36-13-5-2-6-14-36/h1-34H
InChIKeyGCCFPXLLEWHFLN-UHFFFAOYSA-N
MW754.98 g/mol
LogP14.85
Rot. Bonds9

About N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine

N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine (PubChem CID 176587430) has the molecular formula C50H34N4S2 and a molecular weight of 754.98 g/mol. Its IUPAC name is N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine
PubChem CID176587430
Molecular FormulaC50H34N4S2
Molecular Weight754.98 g/mol
Exact Mass754.22
IUPAC NameN-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5nc6ccccc6s5)cc4)cc3)c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C50H34N4S2/c1-3-11-35(12-4-1)37-19-27-41(28-20-37)53(49-51-45-15-7-9-17-47(45)55-49)43-31-23-39(24-32-43)40-25-33-44(34-26-40)54(50-52-46-16-8-10-18-48(46)56-50)42-29-21-38(22-30-42)36-13-5-2-6-14-36/h1-34H
InChIKeyGCCFPXLLEWHFLN-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

4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 166918017
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-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
CID 159040137
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
4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline
CID 56652511
4-phenyl-N-(4-phenylphenyl)-N-[4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]quinoxalin-2-yl]phenyl]aniline
CID 58370929
4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline
CID 176651579
N-tert-butyl-N-methyl-1,3-benzothiazol-2-amine
CID 168757730
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine (CID 176587430) is N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5nc6ccccc6s5)cc4)cc3)c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine?
The InChIKey is GCCFPXLLEWHFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4S2/c1-3-11-35(12-4-1)37-19-27-41(28-20-37)53(49-51-45-15-7-9-17-47(45)55-49)43-31-23-39(24-32-43)40-25-33-44(34-26-40)54(50-52-46-16-8-10-18-48(46)56-50)42-29-21-38(22-30-42)36-13-5-2-6-14-36/h1-34H.
What are the key properties of N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine?
N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine 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-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 176587430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).