4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione

C27H22N2O2 — CID 54393255

IUPAC4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione
SMILES[N-]=[N+]=C(C(=O)CCc1ccc2ccccc2c1)C(=O)CCc1ccc2ccccc2c1
InChIInChI=1S/C27H22N2O2/c28-29-27(25(30)15-11-19-9-13-21-5-1-3-7-23(21)17-19)26(31)16-12-20-10-14-22-6-2-4-8-24(22)18-20/h1-10,13-14,17-18H,11-12,15-16H2
InChIKeyVIDUDSRDEYYBDS-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.37
Rot. Bonds8

About 4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione

4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione (PubChem CID 54393255) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione.

Molecular Properties

Compound Name4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione
PubChem CID54393255
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione
SMILES[N-]=[N+]=C(C(=O)CCc1ccc2ccccc2c1)C(=O)CCc1ccc2ccccc2c1
InChIInChI=1S/C27H22N2O2/c28-29-27(25(30)15-11-19-9-13-21-5-1-3-7-23(21)17-19)26(31)16-12-20-10-14-22-6-2-4-8-24(22)18-20/h1-10,13-14,17-18H,11-12,15-16H2
InChIKeyVIDUDSRDEYYBDS-UHFFFAOYSA-N
XLogP5.37
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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2-(11-naphthalen-2-ylundecyl)naphthalene
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1-(1-methylpyrrol-2-yl)-3-naphthalen-2-ylpropan-1-one
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3-naphthalen-2-yl-2-oxopropanamide
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CID 57459119
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Frequently Asked Questions

What is the IUPAC name of 4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione?
The IUPAC name of 4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione (CID 54393255) is 4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione.
What is the SMILES notation for 4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione?
The canonical SMILES for 4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione is [N-]=[N+]=C(C(=O)CCc1ccc2ccccc2c1)C(=O)CCc1ccc2ccccc2c1.
What is the InChIKey of 4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione?
The InChIKey is VIDUDSRDEYYBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2/c28-29-27(25(30)15-11-19-9-13-21-5-1-3-7-23(21)17-19)26(31)16-12-20-10-14-22-6-2-4-8-24(22)18-20/h1-10,13-14,17-18H,11-12,15-16H2.
What are the key properties of 4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione?
4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione has a molecular weight of 406.49 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-1,7-dinaphthalen-2-ylheptane-3,5-dione is sourced from PubChem (CID 54393255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).