2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene

C34H20N2O6 — CID 170552339

IUPAC2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene
SMILESO=[N+]([O-])c1ccc(Oc2cc3cc4ccccc4cc3cc2Oc2ccc([N+](=O)[O-])c3ccccc23)c2ccccc12
InChIInChI=1S/C34H20N2O6/c37-35(38)29-13-15-31(27-11-5-3-9-25(27)29)41-33-19-23-17-21-7-1-2-8-22(21)18-24(23)20-34(33)42-32-16-14-30(36(39)40)26-10-4-6-12-28(26)32/h1-20H
InChIKeyMVDUXIXGSHIKHJ-UHFFFAOYSA-N
MW552.54 g/mol
LogP9.70
Rot. Bonds6

About 2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene

2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene (PubChem CID 170552339) has the molecular formula C34H20N2O6 and a molecular weight of 552.54 g/mol. Its IUPAC name is 2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene.

Molecular Properties

Compound Name2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene
PubChem CID170552339
Molecular FormulaC34H20N2O6
Molecular Weight552.54 g/mol
Exact Mass552.13
IUPAC Name2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene
SMILESO=[N+]([O-])c1ccc(Oc2cc3cc4ccccc4cc3cc2Oc2ccc([N+](=O)[O-])c3ccccc23)c2ccccc12
InChIInChI=1S/C34H20N2O6/c37-35(38)29-13-15-31(27-11-5-3-9-25(27)29)41-33-19-23-17-21-7-1-2-8-22(21)18-24(23)20-34(33)42-32-16-14-30(36(39)40)26-10-4-6-12-28(26)32/h1-20H
InChIKeyMVDUXIXGSHIKHJ-UHFFFAOYSA-N
XLogP9.70
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 2,3-bis[(4-nitronaphthalen-1-yl)oxy]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

4-(4-nitronaphthalen-1-yl)oxypyridin-2-amine
CID 58532562
2,3-dinitrohexacene
CID 101108857
5-naphthalen-2-yloxy-8-nitroisoquinoline
CID 32678041
(4-nitronaphthalen-1-yl) hydrogen sulfate
CID 19080010
1-iodo-2-(2-nitrophenoxy)naphthalene
CID 71623706
1-(3-chloropropoxy)-4-nitronaphthalene
CID 63690142
[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamic acid
CID 70881346
1-(2,5-dimethyl-4-nitrophenoxy)naphthalene
CID 66594066
1-methoxy-2-nitronaphthalene
CID 10899709
1-(5-chloropentoxy)-4-nitronaphthalene
CID 63690144
2-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene?
The IUPAC name of 2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene (CID 170552339) is 2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene.
What is the SMILES notation for 2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene?
The canonical SMILES for 2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene is O=[N+]([O-])c1ccc(Oc2cc3cc4ccccc4cc3cc2Oc2ccc([N+](=O)[O-])c3ccccc23)c2ccccc12.
What is the InChIKey of 2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene?
The InChIKey is MVDUXIXGSHIKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2O6/c37-35(38)29-13-15-31(27-11-5-3-9-25(27)29)41-33-19-23-17-21-7-1-2-8-22(21)18-24(23)20-34(33)42-32-16-14-30(36(39)40)26-10-4-6-12-28(26)32/h1-20H.
What are the key properties of 2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene?
2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene has a molecular weight of 552.54 g/mol, XLogP of 9.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene is sourced from PubChem (CID 170552339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).