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

C44H27N3OS2 — CID 167263888

IUPACN,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline
SMILESc1ccc2sc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5cccc6oc7ccccc7c56)cc4)cc3)nc2c1
InChIInChI=1S/C44H27N3OS2/c1-4-12-38-35(8-1)42-34(9-7-13-39(42)48-38)28-16-22-31(23-17-28)47(32-24-18-29(19-25-32)43-45-36-10-2-5-14-40(36)49-43)33-26-20-30(21-27-33)44-46-37-11-3-6-15-41(37)50-44/h1-27H
InChIKeyIOOTVMDDYOYITQ-UHFFFAOYSA-N
MW677.85 g/mol
LogP13.28
Rot. Bonds6

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

N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline (PubChem CID 167263888) has the molecular formula C44H27N3OS2 and a molecular weight of 677.85 g/mol. Its IUPAC name is N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline.

Molecular Properties

Compound NameN,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline
PubChem CID167263888
Molecular FormulaC44H27N3OS2
Molecular Weight677.85 g/mol
Exact Mass677.16
IUPAC NameN,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline
SMILESc1ccc2sc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5cccc6oc7ccccc7c56)cc4)cc3)nc2c1
InChIInChI=1S/C44H27N3OS2/c1-4-12-38-35(8-1)42-34(9-7-13-39(42)48-38)28-16-22-31(23-17-28)47(32-24-18-29(19-25-32)43-45-36-10-2-5-14-40(36)49-43)33-26-20-30(21-27-33)44-46-37-11-3-6-15-41(37)50-44/h1-27H
InChIKeyIOOTVMDDYOYITQ-UHFFFAOYSA-N
XLogP13.28
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 174247496
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline
CID 169061430
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-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzothiazol-8-amine
CID 167124225
2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole
CID 147663496
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
N-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121312036
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-cyclopenta[b]pyran-2-yl-N-(4-dibenzofuran-3-ylphenyl)aniline
CID 170160287
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-[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
3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine;2-N,2-N,6-N,6-N-tetrakis[4-(1,3-benzoxazol-2-yl)phenyl]-8-dibenzofuran-1-yldibenzothiophene-2,6-diamine
CID 165091402
N-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 159820333

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline?
The IUPAC name of N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline (CID 167263888) is N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline.
What is the SMILES notation for N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline?
The canonical SMILES for N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline is c1ccc2sc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5cccc6oc7ccccc7c56)cc4)cc3)nc2c1.
What is the InChIKey of N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline?
The InChIKey is IOOTVMDDYOYITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3OS2/c1-4-12-38-35(8-1)42-34(9-7-13-39(42)48-38)28-16-22-31(23-17-28)47(32-24-18-29(19-25-32)43-45-36-10-2-5-14-40(36)49-43)33-26-20-30(21-27-33)44-46-37-11-3-6-15-41(37)50-44/h1-27H.
What are the key properties of N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline?
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline has a molecular weight of 677.85 g/mol, XLogP of 13.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline is sourced from PubChem (CID 167263888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).