N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline

C42H27N3OS — CID 169061430

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline
SMILESc1ccc2sc(-c3ccc(N(c4ccc(-c5ccncc5)cc4)c4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)nc2c1
InChIInChI=1S/C42H27N3OS/c1-3-10-39-36(6-1)37-8-5-7-35(41(37)46-39)30-14-20-33(21-15-30)45(32-18-12-28(13-19-32)29-24-26-43-27-25-29)34-22-16-31(17-23-34)42-44-38-9-2-4-11-40(38)47-42/h1-27H
InChIKeyLBICVIIJKQOBDK-UHFFFAOYSA-N
MW621.77 g/mol
LogP12.06
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline

N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline (PubChem CID 169061430) has the molecular formula C42H27N3OS and a molecular weight of 621.77 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline
PubChem CID169061430
Molecular FormulaC42H27N3OS
Molecular Weight621.77 g/mol
Exact Mass621.19
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline
SMILESc1ccc2sc(-c3ccc(N(c4ccc(-c5ccncc5)cc4)c4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)nc2c1
InChIInChI=1S/C42H27N3OS/c1-3-10-39-36(6-1)37-8-5-7-35(41(37)46-39)30-14-20-33(21-15-30)45(32-18-12-28(13-19-32)29-24-26-43-27-25-29)34-22-16-31(17-23-34)42-44-38-9-2-4-11-40(38)47-42/h1-27H
InChIKeyLBICVIIJKQOBDK-UHFFFAOYSA-N
XLogP12.06
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline
CID 167263888
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 174247496
2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole
CID 149158091
N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline
CID 171411617
4-[4,7-bis(4-dibenzofuran-4-ylphenyl)-1,3-benzothiazol-2-yl]-N,N-diphenylaniline
CID 121425766
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;4-N-(4-dibenzofuran-4-ylphenyl)-1-N-[4-[4-(N-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;N-(4-dibenzofuran-4-ylphenyl)-4-[4-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]phenyl]-N-phenylaniline;4-[4-[N-(4-dibenzofuran-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 167553634
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-dibenzofuran-4-ylphenyl)-4-(1,5-naphthyridin-2-yl)-N-[4-(1,5-naphthyridin-2-yl)phenyl]aniline
CID 168765724
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59022075
4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-phenylaniline
CID 59022085
N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline
CID 169061655
2-[4-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole;2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole
CID 161158344

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline (CID 169061430) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline is c1ccc2sc(-c3ccc(N(c4ccc(-c5ccncc5)cc4)c4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)nc2c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline?
The InChIKey is LBICVIIJKQOBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3OS/c1-3-10-39-36(6-1)37-8-5-7-35(41(37)46-39)30-14-20-33(21-15-30)45(32-18-12-28(13-19-32)29-24-26-43-27-25-29)34-22-16-31(17-23-34)42-44-38-9-2-4-11-40(38)47-42/h1-27H.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline has a molecular weight of 621.77 g/mol, XLogP of 12.06, 6 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]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline is sourced from PubChem (CID 169061430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).