bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone

C29H16N2O5 — CID 4517949

IUPACbis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone
SMILESO=C(c1cccc(C#Cc2ccc([N+](=O)[O-])cc2)c1)c1cccc(C#Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C29H16N2O5/c32-29(25-5-1-3-23(19-25)9-7-21-11-15-27(16-12-21)30(33)34)26-6-2-4-24(20-26)10-8-22-13-17-28(18-14-22)31(35)36/h1-6,11-20H
InChIKeyZOPRLENJQDJCPI-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.53
Rot. Bonds4

About bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone

bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone (PubChem CID 4517949) has the molecular formula C29H16N2O5 and a molecular weight of 472.46 g/mol. Its IUPAC name is bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone.

Molecular Properties

Compound Namebis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone
PubChem CID4517949
Molecular FormulaC29H16N2O5
Molecular Weight472.46 g/mol
Exact Mass472.11
IUPAC Namebis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone
SMILESO=C(c1cccc(C#Cc2ccc([N+](=O)[O-])cc2)c1)c1cccc(C#Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C29H16N2O5/c32-29(25-5-1-3-23(19-25)9-7-21-11-15-27(16-12-21)30(33)34)26-6-2-4-24(20-26)10-8-22-13-17-28(18-14-22)31(35)36/h1-6,11-20H
InChIKeyZOPRLENJQDJCPI-UHFFFAOYSA-N
XLogP5.53
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate
CID 2251155
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
CID 69036270
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
(3-fluorophenyl)-(4-nitrophenyl)methanone
CID 24722816
1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
CID 891179
[3-[3-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone;palladium
CID 88696344
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-fluorophenyl)-[3-(2-phenylethynyl)phenyl]methanone
CID 68993545
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
3-(2-phenylethynyl)benzoate
CID 6994341

Frequently Asked Questions

What is the IUPAC name of bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone?
The IUPAC name of bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone (CID 4517949) is bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone.
What is the SMILES notation for bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone?
The canonical SMILES for bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone is O=C(c1cccc(C#Cc2ccc([N+](=O)[O-])cc2)c1)c1cccc(C#Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone?
The InChIKey is ZOPRLENJQDJCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2O5/c32-29(25-5-1-3-23(19-25)9-7-21-11-15-27(16-12-21)30(33)34)26-6-2-4-24(20-26)10-8-22-13-17-28(18-14-22)31(35)36/h1-6,11-20H.
What are the key properties of bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone?
bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone has a molecular weight of 472.46 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone is sourced from PubChem (CID 4517949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).