N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline

C45H30N2S — CID 174247496

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
SMILESc1ccc2c(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5cccc6ccccc56)cc4)cc3)cccc2c1
InChIInChI=1S/C45H30N2S/c1-3-13-39-31(9-1)11-7-15-41(39)33-19-25-36(26-20-33)47(38-29-23-35(24-30-38)45-46-43-17-5-6-18-44(43)48-45)37-27-21-34(22-28-37)42-16-8-12-32-10-2-4-14-40(32)42/h1-30H
InChIKeyHSUJTLSGAVRNLS-UHFFFAOYSA-N
MW630.82 g/mol
LogP13.07
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline

N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline (PubChem CID 174247496) has the molecular formula C45H30N2S and a molecular weight of 630.82 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
PubChem CID174247496
Molecular FormulaC45H30N2S
Molecular Weight630.82 g/mol
Exact Mass630.21
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
SMILESc1ccc2c(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5cccc6ccccc56)cc4)cc3)cccc2c1
InChIInChI=1S/C45H30N2S/c1-3-13-39-31(9-1)11-7-15-41(39)33-19-25-36(26-20-33)47(38-29-23-35(24-30-38)45-46-43-17-5-6-18-44(43)48-45)37-27-21-34(22-28-37)42-16-8-12-32-10-2-4-14-40(32)42/h1-30H
InChIKeyHSUJTLSGAVRNLS-UHFFFAOYSA-N
XLogP13.07
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline
CID 167263888
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-benzo[g][1]benzothiol-2-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 166922201
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole
CID 175107833
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-methylnaphthalen-1-amine
CID 59465011
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine
CID 170266652
6-acridin-4-yl-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-amine
CID 164939140
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline
CID 169061430
4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline
CID 176651579

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline (CID 174247496) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline is c1ccc2c(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5cccc6ccccc56)cc4)cc3)cccc2c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline?
The InChIKey is HSUJTLSGAVRNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2S/c1-3-13-39-31(9-1)11-7-15-41(39)33-19-25-36(26-20-33)47(38-29-23-35(24-30-38)45-46-43-17-5-6-18-44(43)48-45)37-27-21-34(22-28-37)42-16-8-12-32-10-2-4-14-40(32)42/h1-30H.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline has a molecular weight of 630.82 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 174247496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).