4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline

C47H28N4O2S — CID 168765641

IUPAC4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline
SMILESc1ccc2nc3c(cc2c1)sc1cc(-c2ccc(N(c4ccc(-c5nc6ccccc6o5)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc2)ccc13
InChIInChI=1S/C47H28N4O2S/c1-2-8-38-33(7-1)28-44-45(48-38)37-26-19-32(27-43(37)54-44)29-13-20-34(21-14-29)51(35-22-15-30(16-23-35)46-49-39-9-3-5-11-41(39)52-46)36-24-17-31(18-25-36)47-50-40-10-4-6-12-42(40)53-47/h1-28H
InChIKeyDALUNZIXXZWCCP-UHFFFAOYSA-N
MW712.83 g/mol
LogP13.36
Rot. Bonds6

About 4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline

4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline (PubChem CID 168765641) has the molecular formula C47H28N4O2S and a molecular weight of 712.83 g/mol. Its IUPAC name is 4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline.

Molecular Properties

Compound Name4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline
PubChem CID168765641
Molecular FormulaC47H28N4O2S
Molecular Weight712.83 g/mol
Exact Mass712.19
IUPAC Name4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline
SMILESc1ccc2nc3c(cc2c1)sc1cc(-c2ccc(N(c4ccc(-c5nc6ccccc6o5)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc2)ccc13
InChIInChI=1S/C47H28N4O2S/c1-2-8-38-33(7-1)28-44-45(48-38)37-26-19-32(27-43(37)54-44)29-13-20-34(21-14-29)51(35-22-15-30(16-23-35)46-49-39-9-3-5-11-41(39)52-46)36-24-17-31(18-25-36)47-50-40-10-4-6-12-42(40)53-47/h1-28H
InChIKeyDALUNZIXXZWCCP-UHFFFAOYSA-N
XLogP13.36
TPSA68.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline with MolForge

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Related Compounds

4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline
CID 168765708
7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile
CID 164711090
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
N-[4-(4-anthracen-2-ylphenyl)phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165150218
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 175613470
4-[4-[7-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]phenyl]-N,N-diphenylaniline
CID 171755146
N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
CID 163542114
N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine
CID 166918342
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine
CID 171455633
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine
CID 171455606

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline?
The IUPAC name of 4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline (CID 168765641) is 4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline.
What is the SMILES notation for 4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline?
The canonical SMILES for 4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline is c1ccc2nc3c(cc2c1)sc1cc(-c2ccc(N(c4ccc(-c5nc6ccccc6o5)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc2)ccc13.
What is the InChIKey of 4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline?
The InChIKey is DALUNZIXXZWCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O2S/c1-2-8-38-33(7-1)28-44-45(48-38)37-26-19-32(27-43(37)54-44)29-13-20-34(21-14-29)51(35-22-15-30(16-23-35)46-49-39-9-3-5-11-41(39)52-46)36-24-17-31(18-25-36)47-50-40-10-4-6-12-42(40)53-47/h1-28H.
What are the key properties of 4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline?
4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline has a molecular weight of 712.83 g/mol, XLogP of 13.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline is sourced from PubChem (CID 168765641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).