4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol

C48H31N3O2S — CID 140906031

IUPAC4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccc(-c2ccccc2)cc1-c1nc2c(-c3nc(-c4cccc(N(c5ccccc5)c5ccccc5)c4)cc4c3oc3ccccc34)cccc2s1
InChIInChI=1S/C48H31N3O2S/c52-42-27-26-32(31-14-4-1-5-15-31)29-40(42)48-50-45-38(23-13-25-44(45)54-48)46-47-39(37-22-10-11-24-43(37)53-47)30-41(49-46)33-16-12-21-36(28-33)51(34-17-6-2-7-18-34)35-19-8-3-9-20-35/h1-30,52H
InChIKeyWGEOJTHHQWQHQW-UHFFFAOYSA-N
MW713.86 g/mol
LogP13.43
Rot. Bonds7

About 4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol

4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol (PubChem CID 140906031) has the molecular formula C48H31N3O2S and a molecular weight of 713.86 g/mol. Its IUPAC name is 4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol
PubChem CID140906031
Molecular FormulaC48H31N3O2S
Molecular Weight713.86 g/mol
Exact Mass713.21
IUPAC Name4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccc(-c2ccccc2)cc1-c1nc2c(-c3nc(-c4cccc(N(c5ccccc5)c5ccccc5)c4)cc4c3oc3ccccc34)cccc2s1
InChIInChI=1S/C48H31N3O2S/c52-42-27-26-32(31-14-4-1-5-15-31)29-40(42)48-50-45-38(23-13-25-44(45)54-48)46-47-39(37-22-10-11-24-43(37)53-47)30-41(49-46)33-16-12-21-36(28-33)51(34-17-6-2-7-18-34)35-19-8-3-9-20-35/h1-30,52H
InChIKeyWGEOJTHHQWQHQW-UHFFFAOYSA-N
XLogP13.43
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.86
LogP ≤ 513.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-methyl-4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]benzimidazol-2-yl]-4-phenylphenol
CID 140906000
3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411885
3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411656
N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411343
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
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzothiazol-7-amine
CID 167124268
N-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzofuran-4-amine
CID 167124911
3-dibenzofuran-4-yl-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
CID 59136968
N-(3-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039767
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 118428221
N,N-bis(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-ylaniline
CID 118428236
N-(4-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzofuran-4-amine
CID 167324430

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol (CID 140906031) is 4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol is Oc1ccc(-c2ccccc2)cc1-c1nc2c(-c3nc(-c4cccc(N(c5ccccc5)c5ccccc5)c4)cc4c3oc3ccccc34)cccc2s1.
What is the InChIKey of 4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol?
The InChIKey is WGEOJTHHQWQHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3O2S/c52-42-27-26-32(31-14-4-1-5-15-31)29-40(42)48-50-45-38(23-13-25-44(45)54-48)46-47-39(37-22-10-11-24-43(37)53-47)30-41(49-46)33-16-12-21-36(28-33)51(34-17-6-2-7-18-34)35-19-8-3-9-20-35/h1-30,52H.
What are the key properties of 4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol?
4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 713.86 g/mol, XLogP of 13.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[4-[3-[3-(N-phenylanilino)phenyl]-[1]benzofuro[2,3-c]pyridin-1-yl]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 140906031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).