7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one

C27H15NO4 — CID 46188831

IUPAC7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2oc2c(-c3ccccc3)cc(C#Cc3ccccc3)cc12
InChIInChI=1S/C27H15NO4/c29-26-23-17-21(28(30)31)13-14-25(23)32-27-22(20-9-5-2-6-10-20)15-19(16-24(26)27)12-11-18-7-3-1-4-8-18/h1-10,13-17H
InChIKeyORDXQDIHHQGPNH-UHFFFAOYSA-N
MW417.42 g/mol
LogP5.92
Rot. Bonds2

About 7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one

7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one (PubChem CID 46188831) has the molecular formula C27H15NO4 and a molecular weight of 417.42 g/mol. Its IUPAC name is 7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one.

Molecular Properties

Compound Name7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one
PubChem CID46188831
Molecular FormulaC27H15NO4
Molecular Weight417.42 g/mol
Exact Mass417.10
IUPAC Name7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2oc2c(-c3ccccc3)cc(C#Cc3ccccc3)cc12
InChIInChI=1S/C27H15NO4/c29-26-23-17-21(28(30)31)13-14-25(23)32-27-22(20-9-5-2-6-10-20)15-19(16-24(26)27)12-11-18-7-3-1-4-8-18/h1-10,13-17H
InChIKeyORDXQDIHHQGPNH-UHFFFAOYSA-N
XLogP5.92
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-nitro-1-phenyl-2-(2-phenylethynyl)benzene
CID 11197319
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one
CID 177149503
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
CID 132514498
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
5-nitro-3-phenyl-1,2-benzoxazole
CID 762566
8-hydroxy-3-nitro-[1]benzofuro[3,2-c]chromen-6-one
CID 169315990
2,8-bis(2-phenylethynyl)dibenzofuran
CID 5038015
2-(2-phenylethynyl)azulene
CID 139039957
2,10-bis(4-phenylphenyl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440757
2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole
CID 135059428
6-nitro-2-[3-(6-nitro-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline
CID 10650785

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one?
The IUPAC name of 7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one (CID 46188831) is 7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one.
What is the SMILES notation for 7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one?
The canonical SMILES for 7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one is O=c1c2cc([N+](=O)[O-])ccc2oc2c(-c3ccccc3)cc(C#Cc3ccccc3)cc12.
What is the InChIKey of 7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one?
The InChIKey is ORDXQDIHHQGPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15NO4/c29-26-23-17-21(28(30)31)13-14-25(23)32-27-22(20-9-5-2-6-10-20)15-19(16-24(26)27)12-11-18-7-3-1-4-8-18/h1-10,13-17H.
What are the key properties of 7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one?
7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one has a molecular weight of 417.42 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-phenyl-2-(2-phenylethynyl)xanthen-9-one is sourced from PubChem (CID 46188831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).