2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione

C22H10N6O2 — CID 14613330

IUPAC2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione
SMILES[N-]=[N+]=NC1=C(C#Cc2ccccc2)C(=O)C(N=[N+]=[N-])=C(C#Cc2ccccc2)C1=O
InChIInChI=1S/C22H10N6O2/c23-27-25-19-17(13-11-15-7-3-1-4-8-15)21(29)20(26-28-24)18(22(19)30)14-12-16-9-5-2-6-10-16/h1-10H
InChIKeyFMBNLOAZYCJRNH-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.37
Rot. Bonds2

About 2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione

2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 14613330) has the molecular formula C22H10N6O2 and a molecular weight of 390.36 g/mol. Its IUPAC name is 2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID14613330
Molecular FormulaC22H10N6O2
Molecular Weight390.36 g/mol
Exact Mass390.09
IUPAC Name2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione
SMILES[N-]=[N+]=NC1=C(C#Cc2ccccc2)C(=O)C(N=[N+]=[N-])=C(C#Cc2ccccc2)C1=O
InChIInChI=1S/C22H10N6O2/c23-27-25-19-17(13-11-15-7-3-1-4-8-15)21(29)20(26-28-24)18(22(19)30)14-12-16-9-5-2-6-10-16/h1-10H
InChIKeyFMBNLOAZYCJRNH-UHFFFAOYSA-N
XLogP4.37
TPSA131.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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oxophosphanium;2-phenylethynylbenzene
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2-phenylethynylbenzene;dihydrochloride
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2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione
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2-(azidomethyl)-3-(2-phenylethynyl)furan
CID 102300153
2-azido-3-(2-phenylethenyl)naphthalene-1,4-dione
CID 4043958
carbanide;dioxorhenium;2-phenylethynylbenzene
CID 134981110
4-azidobut-1-ynylbenzene
CID 15806508
4-(2-phenylethynyl)benzamide
CID 23130608

Frequently Asked Questions

What is the IUPAC name of 2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione (CID 14613330) is 2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione is [N-]=[N+]=NC1=C(C#Cc2ccccc2)C(=O)C(N=[N+]=[N-])=C(C#Cc2ccccc2)C1=O.
What is the InChIKey of 2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FMBNLOAZYCJRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N6O2/c23-27-25-19-17(13-11-15-7-3-1-4-8-15)21(29)20(26-28-24)18(22(19)30)14-12-16-9-5-2-6-10-16/h1-10H.
What are the key properties of 2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione?
2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 390.36 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazido-3,6-bis(2-phenylethynyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14613330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).