methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile

C43H37N5O4 — CID 160767695

IUPACmethane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
SMILESC.C.C.N#Cc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1C#N.N#Cc1ccc([N+](=O)[O-])cc1C#N.Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H12N2O.C12H10O.C8H3N3O2.3CH4/c21-13-17-8-11-20(12-18(17)14-22)23-19-9-6-16(7-10-19)15-4-2-1-3-5-15;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;9-4-6-1-2-8(11(12)13)3-7(6)5-10;;;/h1-12H;1-9,13H;1-3H;3*1H4
InChIKeyRYWZCTNTYDQAFY-UHFFFAOYSA-N
MW687.80 g/mol
LogP11.19
Rot. Bonds5

About methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile

methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 160767695) has the molecular formula C43H37N5O4 and a molecular weight of 687.80 g/mol. Its IUPAC name is methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Namemethane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID160767695
Molecular FormulaC43H37N5O4
Molecular Weight687.80 g/mol
Exact Mass687.28
IUPAC Namemethane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
SMILESC.C.C.N#Cc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1C#N.N#Cc1ccc([N+](=O)[O-])cc1C#N.Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H12N2O.C12H10O.C8H3N3O2.3CH4/c21-13-17-8-11-20(12-18(17)14-22)23-19-9-6-16(7-10-19)15-4-2-1-3-5-15;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;9-4-6-1-2-8(11(12)13)3-7(6)5-10;;;/h1-12H;1-9,13H;1-3H;3*1H4
InChIKeyRYWZCTNTYDQAFY-UHFFFAOYSA-N
XLogP11.19
TPSA167.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
4-(5-nitro-2-phenylphenoxy)phenol
CID 70376187
2-(4-anilinophenoxy)-5-nitrobenzonitrile
CID 18280891
4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile
CID 152645874
1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
CID 167577807
2-(4-hydroxyphenyl)-5-nitrobenzonitrile
CID 23508482
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
4-(3,4-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667750
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
2-dibenzofuran-2-yloxy-5-nitrobenzonitrile
CID 4280555
2-hydroxy-4-(3-nitrophenyl)benzonitrile
CID 53219988
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909

Frequently Asked Questions

What is the IUPAC name of methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile (CID 160767695) is methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile is C.C.C.N#Cc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1C#N.N#Cc1ccc([N+](=O)[O-])cc1C#N.Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is RYWZCTNTYDQAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O.C12H10O.C8H3N3O2.3CH4/c21-13-17-8-11-20(12-18(17)14-22)23-19-9-6-16(7-10-19)15-4-2-1-3-5-15;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;9-4-6-1-2-8(11(12)13)3-7(6)5-10;;;/h1-12H;1-9,13H;1-3H;3*1H4.
What are the key properties of methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile?
methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 687.80 g/mol, XLogP of 11.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 160767695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).