N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine

C44H29N3S2 — CID 159040137

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
SMILESc1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc5nc(-c6ccccc6)sc5c4)cc3)c2)cc1
InChIInChI=1S/C44H29N3S2/c1-3-10-30(11-4-1)34-14-9-15-35(28-34)31-18-22-36(23-19-31)47(37-24-20-33(21-25-37)44-45-39-16-7-8-17-41(39)48-44)38-26-27-40-42(29-38)49-43(46-40)32-12-5-2-6-13-32/h1-29H
InChIKeyJNLDENBSBREYLR-UHFFFAOYSA-N
MW663.87 g/mol
LogP13.04
Rot. Bonds7

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine (PubChem CID 159040137) has the molecular formula C44H29N3S2 and a molecular weight of 663.87 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
PubChem CID159040137
Molecular FormulaC44H29N3S2
Molecular Weight663.87 g/mol
Exact Mass663.18
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
SMILESc1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc5nc(-c6ccccc6)sc5c4)cc3)c2)cc1
InChIInChI=1S/C44H29N3S2/c1-3-10-30(11-4-1)34-14-9-15-35(28-34)31-18-22-36(23-19-31)47(37-24-20-33(21-25-37)44-45-39-16-7-8-17-41(39)48-44)38-26-27-40-42(29-38)49-43(46-40)32-12-5-2-6-13-32/h1-29H
InChIKeyJNLDENBSBREYLR-UHFFFAOYSA-N
XLogP13.04
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.87
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine with MolForge

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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
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-phenylphenyl)naphthalen-1-amine
CID 59707513
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]-7-[4-[4-(1,3-benzothiazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473393
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-phenylanthracen-2-amine
CID 165150257
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-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 163963879
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
N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 163587256
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-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 171056559

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine (CID 159040137) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine is c1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc5nc(-c6ccccc6)sc5c4)cc3)c2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine?
The InChIKey is JNLDENBSBREYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3S2/c1-3-10-30(11-4-1)34-14-9-15-35(28-34)31-18-22-36(23-19-31)47(37-24-20-33(21-25-37)44-45-39-16-7-8-17-41(39)48-44)38-26-27-40-42(29-38)49-43(46-40)32-12-5-2-6-13-32/h1-29H.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine has a molecular weight of 663.87 g/mol, XLogP of 13.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 159040137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).