2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile

C81H90N6 — CID 91322161

IUPAC2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
SMILESCCCCN(CCCC)c1ccc(C=Cc2ccc(C=Cc3c(C#N)c(C=Cc4ccc(C=Cc5ccc(N(CCCC)CCCC)cc5)cc4)c(C#N)c(C=Cc4ccc(C=Cc5ccc(N(CCCC)CCCC)cc5)cc4)c3C#N)cc2)cc1
InChIInChI=1S/C81H90N6/c1-7-13-55-85(56-14-8-2)73-46-37-70(38-47-73)34-25-64-19-28-67(29-20-64)43-52-76-79(61-82)77(53-44-68-30-21-65(22-31-68)26-35-71-39-48-74(49-40-71)86(57-15-9-3)58-16-10-4)81(63-84)78(80(76)62-83)54-45-69-32-23-66(24-33-69)27-36-72-41-50-75(51-42-72)87(59-17-11-5)60-18-12-6/h19-54H,7-18,55-60H2,1-6H3
InChIKeyDFIOKPKKXFIFMA-UHFFFAOYSA-N
MW1147.65 g/mol
LogP21.54
Rot. Bonds33

About 2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile

2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile (PubChem CID 91322161) has the molecular formula C81H90N6 and a molecular weight of 1147.65 g/mol. Its IUPAC name is 2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
PubChem CID91322161
Molecular FormulaC81H90N6
Molecular Weight1147.65 g/mol
Exact Mass1146.72
IUPAC Name2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
SMILESCCCCN(CCCC)c1ccc(C=Cc2ccc(C=Cc3c(C#N)c(C=Cc4ccc(C=Cc5ccc(N(CCCC)CCCC)cc5)cc4)c(C#N)c(C=Cc4ccc(C=Cc5ccc(N(CCCC)CCCC)cc5)cc4)c3C#N)cc2)cc1
InChIInChI=1S/C81H90N6/c1-7-13-55-85(56-14-8-2)73-46-37-70(38-47-73)34-25-64-19-28-67(29-20-64)43-52-76-79(61-82)77(53-44-68-30-21-65(22-31-68)26-35-71-39-48-74(49-40-71)86(57-15-9-3)58-16-10-4)81(63-84)78(80(76)62-83)54-45-69-32-23-66(24-33-69)27-36-72-41-50-75(51-42-72)87(59-17-11-5)60-18-12-6/h19-54H,7-18,55-60H2,1-6H3
InChIKeyDFIOKPKKXFIFMA-UHFFFAOYSA-N
XLogP21.54
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.65
LogP ≤ 521.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2,4,6-tris[(E)-2-[4-(dimethylamino)phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
CID 101132247
4-(dibutylamino)benzaldehyde
CID 605391
N,N-dibutyl-4-methanehydrazonoylaniline
CID 168529188
2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile
CID 101132259
4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
CID 11586243
2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile
CID 71374741
5-[2-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930421
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dipentylaniline
CID 67935322
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 173386117
N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
CID 67941461
N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline
CID 177403971
N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline
CID 102324505

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile?
The IUPAC name of 2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile (CID 91322161) is 2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile is CCCCN(CCCC)c1ccc(C=Cc2ccc(C=Cc3c(C#N)c(C=Cc4ccc(C=Cc5ccc(N(CCCC)CCCC)cc5)cc4)c(C#N)c(C=Cc4ccc(C=Cc5ccc(N(CCCC)CCCC)cc5)cc4)c3C#N)cc2)cc1.
What is the InChIKey of 2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile?
The InChIKey is DFIOKPKKXFIFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H90N6/c1-7-13-55-85(56-14-8-2)73-46-37-70(38-47-73)34-25-64-19-28-67(29-20-64)43-52-76-79(61-82)77(53-44-68-30-21-65(22-31-68)26-35-71-39-48-74(49-40-71)86(57-15-9-3)58-16-10-4)81(63-84)78(80(76)62-83)54-45-69-32-23-66(24-33-69)27-36-72-41-50-75(51-42-72)87(59-17-11-5)60-18-12-6/h19-54H,7-18,55-60H2,1-6H3.
What are the key properties of 2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile?
2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile has a molecular weight of 1147.65 g/mol, XLogP of 21.54, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 91322161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).