7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile

C49H28N4O2S — CID 164711090

IUPAC7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile
SMILESN#Cc1ccc2c(c1)sc1cc(-c3ccc4cc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7ccccc7o6)cc5)ccc4c3)ccc12
InChIInChI=1S/C49H28N4O2S/c50-29-30-9-23-40-41-24-17-36(28-47(41)56-46(40)25-30)33-10-11-35-27-39(22-16-34(35)26-33)53(37-18-12-31(13-19-37)48-51-42-5-1-3-7-44(42)54-48)38-20-14-32(15-21-38)49-52-43-6-2-4-8-45(43)55-49/h1-28H
InChIKeyWMQVHDJLHLCGJY-UHFFFAOYSA-N
MW736.86 g/mol
LogP13.83
Rot. Bonds6

About 7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile

7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile (PubChem CID 164711090) has the molecular formula C49H28N4O2S and a molecular weight of 736.86 g/mol. Its IUPAC name is 7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile
PubChem CID164711090
Molecular FormulaC49H28N4O2S
Molecular Weight736.86 g/mol
Exact Mass736.19
IUPAC Name7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile
SMILESN#Cc1ccc2c(c1)sc1cc(-c3ccc4cc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7ccccc7o6)cc5)ccc4c3)ccc12
InChIInChI=1S/C49H28N4O2S/c50-29-30-9-23-40-41-24-17-36(28-47(41)56-46(40)25-30)33-10-11-35-27-39(22-16-34(35)26-33)53(37-18-12-31(13-19-37)48-51-42-5-1-3-7-44(42)54-48)38-20-14-32(15-21-38)49-52-43-6-2-4-8-45(43)55-49/h1-28H
InChIKeyWMQVHDJLHLCGJY-UHFFFAOYSA-N
XLogP13.83
TPSA79.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.86
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile
CID 164711065
4-([1]benzothiolo[3,2-b]quinolin-8-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline
CID 168765641
N-[4-(4-anthracen-2-ylphenyl)phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165150218
4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061612
4-([1]benzothiolo[3,2-d]pyrimidin-7-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]aniline
CID 168765708
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
6-([1]benzofuro[3,2-b]quinoxalin-3-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-2-amine
CID 168765740
N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 175613470
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
3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile
CID 169061454

Frequently Asked Questions

What is the IUPAC name of 7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile?
The IUPAC name of 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) is 7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile.
What is the SMILES notation for 7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile?
The canonical SMILES for 7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile is N#Cc1ccc2c(c1)sc1cc(-c3ccc4cc(N(c5ccc(-c6nc7ccccc7o6)cc5)c5ccc(-c6nc7ccccc7o6)cc5)ccc4c3)ccc12.
What is the InChIKey of 7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile?
The InChIKey is WMQVHDJLHLCGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4O2S/c50-29-30-9-23-40-41-24-17-36(28-47(41)56-46(40)25-30)33-10-11-35-27-39(22-16-34(35)26-33)53(37-18-12-31(13-19-37)48-51-42-5-1-3-7-44(42)54-48)38-20-14-32(15-21-38)49-52-43-6-2-4-8-45(43)55-49/h1-28H.
What are the key properties of 7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile?
7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile has a molecular weight of 736.86 g/mol, XLogP of 13.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 164711090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).