4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile

C46H28N2 — CID 59117628

IUPAC4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(C=Cc2c3ccccc3c(-c3c4ccccc4c(C=Cc4ccc(C#N)cc4)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C46H28N2/c1-48-34-26-22-32(23-27-34)25-29-40-37-12-4-8-16-43(37)46(44-17-9-5-13-38(40)44)45-41-14-6-2-10-35(41)39(36-11-3-7-15-42(36)45)28-24-31-18-20-33(30-47)21-19-31/h2-29H
InChIKeyZFMDHNFNLZNYDT-UHFFFAOYSA-N
MW608.74 g/mol
LogP12.73
Rot. Bonds5

About 4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile

4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile (PubChem CID 59117628) has the molecular formula C46H28N2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile
PubChem CID59117628
Molecular FormulaC46H28N2
Molecular Weight608.74 g/mol
Exact Mass608.23
IUPAC Name4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(C=Cc2c3ccccc3c(-c3c4ccccc4c(C=Cc4ccc(C#N)cc4)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C46H28N2/c1-48-34-26-22-32(23-27-34)25-29-40-37-12-4-8-16-43(37)46(44-17-9-5-13-38(40)44)45-41-14-6-2-10-35(41)39(36-11-3-7-15-42(36)45)28-24-31-18-20-33(30-47)21-19-31/h2-29H
InChIKeyZFMDHNFNLZNYDT-UHFFFAOYSA-N
XLogP12.73
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene
CID 87268979
4-[(E)-2-anthracen-9-ylethenyl]benzonitrile
CID 5378650
4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile
CID 76638522
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
CID 59711145
CID 59711145
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
4-(4-isocyanophenyl)benzonitrile
CID 22899905
1-isocyano-4-[(E)-2-phenylethenyl]benzene
CID 122188192
4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile
CID 140926325
1-N,4-N-diphenyl-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine;N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]anthracen-9-yl]aniline;N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;4-[4-(4-isocyano-N-(9-phenylcarbazol-3-yl)anilino)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 162131164
4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 100941725
bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium
CID 140889023

Frequently Asked Questions

What is the IUPAC name of 4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile?
The IUPAC name of 4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile (CID 59117628) is 4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile?
The canonical SMILES for 4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile is [C-]#[N+]c1ccc(C=Cc2c3ccccc3c(-c3c4ccccc4c(C=Cc4ccc(C#N)cc4)c4ccccc34)c3ccccc23)cc1.
What is the InChIKey of 4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile?
The InChIKey is ZFMDHNFNLZNYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2/c1-48-34-26-22-32(23-27-34)25-29-40-37-12-4-8-16-43(37)46(44-17-9-5-13-38(40)44)45-41-14-6-2-10-35(41)39(36-11-3-7-15-42(36)45)28-24-31-18-20-33(30-47)21-19-31/h2-29H.
What are the key properties of 4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile?
4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile has a molecular weight of 608.74 g/mol, XLogP of 12.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile is sourced from PubChem (CID 59117628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).