9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene

C26H15NO2 — CID 132574578

IUPAC9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene
SMILESO=[N+]([O-])c1cccc2c(C#Cc3c4ccccc4cc4ccccc34)cccc12
InChIInChI=1S/C26H15NO2/c28-27(29)26-14-6-12-21-18(9-5-13-25(21)26)15-16-24-22-10-3-1-7-19(22)17-20-8-2-4-11-23(20)24/h1-14,17H
InChIKeyOGVPGEWZLVKVHJ-UHFFFAOYSA-N
MW373.41 g/mol
LogP6.45
Rot. Bonds1

About 9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene

9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene (PubChem CID 132574578) has the molecular formula C26H15NO2 and a molecular weight of 373.41 g/mol. Its IUPAC name is 9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene.

Molecular Properties

Compound Name9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene
PubChem CID132574578
Molecular FormulaC26H15NO2
Molecular Weight373.41 g/mol
Exact Mass373.11
IUPAC Name9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene
SMILESO=[N+]([O-])c1cccc2c(C#Cc3c4ccccc4cc4ccccc34)cccc12
InChIInChI=1S/C26H15NO2/c28-27(29)26-14-6-12-21-18(9-5-13-25(21)26)15-16-24-22-10-3-1-7-19(22)17-20-8-2-4-11-23(20)24/h1-14,17H
InChIKeyOGVPGEWZLVKVHJ-UHFFFAOYSA-N
XLogP6.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene
CID 101207854
1-nitronaphthalene;hydrate
CID 174470741
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
2-(2-anthracen-9-ylethynyl)-6-hydroxybenzaldehyde
CID 101156959
formonitrile;1-nitronaphthalene
CID 174387830
benzene-1,4-diamine;1-nitrotetracene
CID 157077126
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
[2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold
CID 161314220
methane;1-nitroanthracen-9-ol
CID 21197329
naphthalene-1,4-dione;1-nitroanthracene
CID 174918001
2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene
CID 90180445
trimethyl-[2-(4-nitronaphthalen-1-yl)ethynyl]silane
CID 132565221

Frequently Asked Questions

What is the IUPAC name of 9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene?
The IUPAC name of 9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene (CID 132574578) is 9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene.
What is the SMILES notation for 9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene?
The canonical SMILES for 9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene is O=[N+]([O-])c1cccc2c(C#Cc3c4ccccc4cc4ccccc34)cccc12.
What is the InChIKey of 9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene?
The InChIKey is OGVPGEWZLVKVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NO2/c28-27(29)26-14-6-12-21-18(9-5-13-25(21)26)15-16-24-22-10-3-1-7-19(22)17-20-8-2-4-11-23(20)24/h1-14,17H.
What are the key properties of 9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene?
9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene has a molecular weight of 373.41 g/mol, XLogP of 6.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene is sourced from PubChem (CID 132574578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).