4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine

C52H68N2O2 — CID 132518574

IUPAC4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine
SMILESCCCCCCCCCCCCOc1c2ccc(/C=C/c3ccncc3)cc2c(OCCCCCCCCCCCC)c2ccc(/C=C/c3ccncc3)cc12
InChIInChI=1S/C52H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-39-55-51-47-29-27-46(26-24-44-33-37-54-38-34-44)42-50(47)52(56-40-22-20-18-16-14-12-10-8-6-4-2)48-30-28-45(41-49(48)51)25-23-43-31-35-53-36-32-43/h23-38,41-42H,3-22,39-40H2,1-2H3/b25-23+,26-24+
InChIKeyDRJKYLUKNUCTEQ-OGGGYYITSA-N
MW753.13 g/mol
LogP15.72
Rot. Bonds28

About 4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine

4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine (PubChem CID 132518574) has the molecular formula C52H68N2O2 and a molecular weight of 753.13 g/mol. Its IUPAC name is 4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine.

Molecular Properties

Compound Name4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine
PubChem CID132518574
Molecular FormulaC52H68N2O2
Molecular Weight753.13 g/mol
Exact Mass752.53
IUPAC Name4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine
SMILESCCCCCCCCCCCCOc1c2ccc(/C=C/c3ccncc3)cc2c(OCCCCCCCCCCCC)c2ccc(/C=C/c3ccncc3)cc12
InChIInChI=1S/C52H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-39-55-51-47-29-27-46(26-24-44-33-37-54-38-34-44)42-50(47)52(56-40-22-20-18-16-14-12-10-8-6-4-2)48-30-28-45(41-49(48)51)25-23-43-31-35-53-36-32-43/h23-38,41-42H,3-22,39-40H2,1-2H3/b25-23+,26-24+
InChIKeyDRJKYLUKNUCTEQ-OGGGYYITSA-N
XLogP15.72
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.13
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine with MolForge

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Related Compounds

4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(Z)-2-pyridin-4-ylethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]pyridine
CID 177480609
4-[2-(4-hexoxyphenyl)ethenyl]pyridine;pyridine
CID 69499097
9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole
CID 101105073
9,10-diheptoxy-2,6-dimethylanthracene
CID 123170872
2,6,9,10-tetra(nonoxy)anthracene
CID 139930263
4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine
CID 101367591
9,10-dioctoxyanthracene
CID 21304201
(4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate
CID 23319815
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene
CID 11029098
N-methyl-N-octyl-4-(2-pyridin-4-ylethenyl)aniline
CID 71341716

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine?
The IUPAC name of 4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine (CID 132518574) is 4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine.
What is the SMILES notation for 4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine?
The canonical SMILES for 4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine is CCCCCCCCCCCCOc1c2ccc(/C=C/c3ccncc3)cc2c(OCCCCCCCCCCCC)c2ccc(/C=C/c3ccncc3)cc12.
What is the InChIKey of 4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine?
The InChIKey is DRJKYLUKNUCTEQ-OGGGYYITSA-N. The full InChI is InChI=1S/C52H68N2O2/c1-3-5-7-9-11-13-15-17-19-21-39-55-51-47-29-27-46(26-24-44-33-37-54-38-34-44)42-50(47)52(56-40-22-20-18-16-14-12-10-8-6-4-2)48-30-28-45(41-49(48)51)25-23-43-31-35-53-36-32-43/h23-38,41-42H,3-22,39-40H2,1-2H3/b25-23+,26-24+.
What are the key properties of 4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine?
4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine has a molecular weight of 753.13 g/mol, XLogP of 15.72, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine is sourced from PubChem (CID 132518574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).