3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile

C59H35N3O2S — CID 148825848

IUPAC3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile
SMILESN#Cc1cccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)c3oc4ccc(-c5c6ccccc6cc6c5sc5ccccc56)cc4c3c2)c1
InChIInChI=1S/C59H35N3O2S/c60-36-37-14-13-20-42(30-37)61(40-16-3-1-4-17-40)44-33-50-49-32-39(57-45-21-8-7-15-38(45)31-51-48-23-10-12-25-56(48)65-59(51)57)26-29-54(49)64-58(50)52(34-44)62(41-18-5-2-6-19-41)43-27-28-47-46-22-9-11-24-53(46)63-55(47)35-43/h1-35H
InChIKeyOSRXGZJWCOEEGW-UHFFFAOYSA-N
MW850.02 g/mol
LogP17.48
Rot. Bonds7

About 3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile

3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile (PubChem CID 148825848) has the molecular formula C59H35N3O2S and a molecular weight of 850.02 g/mol. Its IUPAC name is 3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile.

Molecular Properties

Compound Name3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile
PubChem CID148825848
Molecular FormulaC59H35N3O2S
Molecular Weight850.02 g/mol
Exact Mass849.24
IUPAC Name3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile
SMILESN#Cc1cccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)c3oc4ccc(-c5c6ccccc6cc6c5sc5ccccc56)cc4c3c2)c1
InChIInChI=1S/C59H35N3O2S/c60-36-37-14-13-20-42(30-37)61(40-16-3-1-4-17-40)44-33-50-49-32-39(57-45-21-8-7-15-38(45)31-51-48-23-10-12-25-56(48)65-59(51)57)26-29-54(49)64-58(50)52(34-44)62(41-18-5-2-6-19-41)43-27-28-47-46-22-9-11-24-53(46)63-55(47)35-43/h1-35H
InChIKeyOSRXGZJWCOEEGW-UHFFFAOYSA-N
XLogP17.48
TPSA56.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.02
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-[8-[5-(N-[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-2-yldibenzofuran-2-yl]anilino)-3-pyridinyl]naphtho[1,2-b][1]benzothiol-5-yl]dibenzofuran-2-yl]anilino)benzonitrile
CID 158422144
4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine
CID 146550866
N-dibenzothiophen-4-yl-6-phenyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-2-amine
CID 165062465
N-dibenzothiophen-4-yl-6-phenyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-3-amine
CID 169295126
6-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-6-N,10-N-diphenylnaphtho[2,1-b][1]benzofuran-6,10-diamine
CID 167208628
N-naphtho[1,2-b][1]benzothiol-5-yl-N-phenyl-8-[4-(N-phenylanilino)phenyl]dibenzofuran-3-amine
CID 155172905
5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 146588601
8-dibenzofuran-2-yl-2-N,4-N-diphenyl-2-N,4-N-bis(4-phenylphenyl)dibenzothiophene-2,4-diamine
CID 153311673
7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 170410120
N-dibenzothiophen-4-yl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]dibenzofuran-2-amine;N-dibenzothiophen-4-yl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]dibenzofuran-3-amine;N-dibenzothiophen-4-yl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-4-yl-N-[4-[1-(4-phenylphenyl)naphthalen-2-yl]phenyl]dibenzofuran-1-amine
CID 160979130
N,N-diphenyl-6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-2-amine
CID 169295558
N-(1-dibenzothiophen-4-ylnaphthalen-2-yl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 156522448

Frequently Asked Questions

What is the IUPAC name of 3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile?
The IUPAC name of 3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile (CID 148825848) is 3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile.
What is the SMILES notation for 3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile?
The canonical SMILES for 3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile is N#Cc1cccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)c3oc4ccc(-c5c6ccccc6cc6c5sc5ccccc56)cc4c3c2)c1.
What is the InChIKey of 3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile?
The InChIKey is OSRXGZJWCOEEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3O2S/c60-36-37-14-13-20-42(30-37)61(40-16-3-1-4-17-40)44-33-50-49-32-39(57-45-21-8-7-15-38(45)31-51-48-23-10-12-25-56(48)65-59(51)57)26-29-54(49)64-58(50)52(34-44)62(41-18-5-2-6-19-41)43-27-28-47-46-22-9-11-24-53(46)63-55(47)35-43/h1-35H.
What are the key properties of 3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile?
3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile has a molecular weight of 850.02 g/mol, XLogP of 17.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-6-yldibenzofuran-2-yl]anilino)benzonitrile is sourced from PubChem (CID 148825848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).