4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile

C48H38N4 — CID 67675358

IUPAC4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile
SMILESN#CC1(N(c2ccccc2)c2ccccc2)C=CC(/C=C/c2ccc(/C=C/C3C=CC(C#N)(N(c4ccccc4)c4ccccc4)C=C3)cc2)C=C1
InChIInChI=1S/C48H38N4/c49-37-47(51(43-13-5-1-6-14-43)44-15-7-2-8-16-44)33-29-41(30-34-47)27-25-39-21-23-40(24-22-39)26-28-42-31-35-48(38-50,36-32-42)52(45-17-9-3-10-18-45)46-19-11-4-12-20-46/h1-36,41-42H/b27-25+,28-26+
InChIKeyVKQDOHUTXMUEJB-NBHCHVEOSA-N
MW670.86 g/mol
LogP11.40
Rot. Bonds10

About 4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile

4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile (PubChem CID 67675358) has the molecular formula C48H38N4 and a molecular weight of 670.86 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile
PubChem CID67675358
Molecular FormulaC48H38N4
Molecular Weight670.86 g/mol
Exact Mass670.31
IUPAC Name4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile
SMILESN#CC1(N(c2ccccc2)c2ccccc2)C=CC(/C=C/c2ccc(/C=C/C3C=CC(C#N)(N(c4ccccc4)c4ccccc4)C=C3)cc2)C=C1
InChIInChI=1S/C48H38N4/c49-37-47(51(43-13-5-1-6-14-43)44-15-7-2-8-16-44)33-29-41(30-34-47)27-25-39-21-23-40(24-22-39)26-28-42-31-35-48(38-50,36-32-42)52(45-17-9-3-10-18-45)46-19-11-4-12-20-46/h1-36,41-42H/b27-25+,28-26+
InChIKeyVKQDOHUTXMUEJB-NBHCHVEOSA-N
XLogP11.40
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enenitrile
CID 21439549
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
1-N,1-N,2-N,2-N-tetraphenyl-1-[(E)-2-phenylethenyl]cyclohexa-3,5-diene-1,2-diamine
CID 154732515
4-[(E)-2-[4,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]-N,N-diphenylaniline
CID 102184385
2-[(E)-2-phenylethenyl]cyclopentane-1,1-dicarbonitrile
CID 11138716
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
5,5-dibromo-6-[(E)-2-phenylethenyl]cyclohexa-1,3-diene
CID 87781266
[4-(N-cyanoanilino)phenyl]-phenylcyanamide
CID 21331386
2-phenyl-4-[(E)-2-phenylethenyl]oxolane-3,3-dicarbonitrile
CID 10851777
1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 101089692

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile?
The IUPAC name of 4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile (CID 67675358) is 4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile.
What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile?
The canonical SMILES for 4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile is N#CC1(N(c2ccccc2)c2ccccc2)C=CC(/C=C/c2ccc(/C=C/C3C=CC(C#N)(N(c4ccccc4)c4ccccc4)C=C3)cc2)C=C1.
What is the InChIKey of 4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile?
The InChIKey is VKQDOHUTXMUEJB-NBHCHVEOSA-N. The full InChI is InChI=1S/C48H38N4/c49-37-47(51(43-13-5-1-6-14-43)44-15-7-2-8-16-44)33-29-41(30-34-47)27-25-39-21-23-40(24-22-39)26-28-42-31-35-48(38-50,36-32-42)52(45-17-9-3-10-18-45)46-19-11-4-12-20-46/h1-36,41-42H/b27-25+,28-26+.
What are the key properties of 4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile?
4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile has a molecular weight of 670.86 g/mol, XLogP of 11.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(E)-2-[4-cyano-4-(N-phenylanilino)cyclohexa-2,5-dien-1-yl]ethenyl]phenyl]ethenyl]-1-(N-phenylanilino)cyclohexa-2,5-diene-1-carbonitrile is sourced from PubChem (CID 67675358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).