9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene

C31H21N — CID 87268979

IUPAC9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene
SMILES[C-]#[N+]c1ccc(C=Cc2c3ccccc3c(C=Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C31H21N/c1-32-25-19-15-24(16-20-25)18-22-31-28-13-7-5-11-26(28)30(27-12-6-8-14-29(27)31)21-17-23-9-3-2-4-10-23/h2-22H
InChIKeyYDTUOQWKRZVEII-UHFFFAOYSA-N
MW407.52 g/mol
LogP8.88
Rot. Bonds4

About 9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene

9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene (PubChem CID 87268979) has the molecular formula C31H21N and a molecular weight of 407.52 g/mol. Its IUPAC name is 9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene.

Molecular Properties

Compound Name9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene
PubChem CID87268979
Molecular FormulaC31H21N
Molecular Weight407.52 g/mol
Exact Mass407.17
IUPAC Name9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene
SMILES[C-]#[N+]c1ccc(C=Cc2c3ccccc3c(C=Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C31H21N/c1-32-25-19-15-24(16-20-25)18-22-31-28-13-7-5-11-26(28)30(27-12-6-8-14-29(27)31)21-17-23-9-3-2-4-10-23/h2-22H
InChIKeyYDTUOQWKRZVEII-UHFFFAOYSA-N
XLogP8.88
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

Analyze 9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-isocyano-4-[(E)-2-phenylethenyl]benzene
CID 122188192
4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile
CID 59117628
9-bromo-10-[(E)-2-phenylethenyl]anthracene
CID 102276385
isocyanobenzene;molybdenum
CID 76711828
4-[4-[(E)-2-[10-[(E)-2-(4-pyridin-4-ylphenyl)ethenyl]anthracen-9-yl]ethenyl]phenyl]pyridine
CID 156785392
CID 70567885
CID 70567885
CID 70569152
CID 70569152
6-[(E)-2-phenylethenyl]benzo[a]pyrene
CID 6434715
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034
stilbene azide
CID 159769295
4-[10-[10-[(E)-2-phenylethenyl]anthracen-9-yl]anthracen-9-yl]-N,N-bis[4-[10-[10-[(E)-2-phenylethenyl]anthracen-9-yl]anthracen-9-yl]phenyl]aniline
CID 59742127
disodium;hydride;(E)-stilbene
CID 173089328

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene?
The IUPAC name of 9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene (CID 87268979) is 9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene.
What is the SMILES notation for 9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene?
The canonical SMILES for 9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene is [C-]#[N+]c1ccc(C=Cc2c3ccccc3c(C=Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene?
The InChIKey is YDTUOQWKRZVEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N/c1-32-25-19-15-24(16-20-25)18-22-31-28-13-7-5-11-26(28)30(27-12-6-8-14-29(27)31)21-17-23-9-3-2-4-10-23/h2-22H.
What are the key properties of 9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene?
9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene has a molecular weight of 407.52 g/mol, XLogP of 8.88, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene is sourced from PubChem (CID 87268979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).