4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile

C30H21N3O4 — CID 126346862

IUPAC4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile
SMILESCc1ccc(-c2oc(N=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)c(C#N)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H21N3O4/c1-19-7-11-21(12-8-19)28-25(17-31)30(37-29(28)22-13-9-20(2)10-14-22)32-18-23-15-16-27(36-23)24-5-3-4-6-26(24)33(34)35/h3-16,18H,1-2H3
InChIKeyAPBJLTKDLWNBJU-UHFFFAOYSA-N
MW487.52 g/mol
LogP8.02
Rot. Bonds6

About 4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile

4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile (PubChem CID 126346862) has the molecular formula C30H21N3O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile.

Molecular Properties

Compound Name4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile
PubChem CID126346862
Molecular FormulaC30H21N3O4
Molecular Weight487.52 g/mol
Exact Mass487.15
IUPAC Name4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile
SMILESCc1ccc(-c2oc(N=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)c(C#N)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H21N3O4/c1-19-7-11-21(12-8-19)28-25(17-31)30(37-29(28)22-13-9-20(2)10-14-22)32-18-23-15-16-27(36-23)24-5-3-4-6-26(24)33(34)35/h3-16,18H,1-2H3
InChIKeyAPBJLTKDLWNBJU-UHFFFAOYSA-N
XLogP8.02
TPSA105.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-bis(furan-2-yl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile
CID 126384701
2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126357947
2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126370488
methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate
CID 126349774
ethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate
CID 126359194
2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126122951
2-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126122872
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 3595524
2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 126150184
2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 137149931
2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126116042
6-tert-butyl-2-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 6105980

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile?
The IUPAC name of 4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile (CID 126346862) is 4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile.
What is the SMILES notation for 4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile?
The canonical SMILES for 4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile is Cc1ccc(-c2oc(N=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)c(C#N)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile?
The InChIKey is APBJLTKDLWNBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O4/c1-19-7-11-21(12-8-19)28-25(17-31)30(37-29(28)22-13-9-20(2)10-14-22)32-18-23-15-16-27(36-23)24-5-3-4-6-26(24)33(34)35/h3-16,18H,1-2H3.
What are the key properties of 4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile?
4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile has a molecular weight of 487.52 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile is sourced from PubChem (CID 126346862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).