N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine

C29H24N4O4 — CID 102327818

IUPACN,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine
SMILESO=[N+]([O-])c1cccc(/C=C/c2ccc(NCNc3ccc(/C=C/c4cccc([N+](=O)[O-])c4)cc3)cc2)c1
InChIInChI=1S/C29H24N4O4/c34-32(35)28-5-1-3-24(19-28)9-7-22-11-15-26(16-12-22)30-21-31-27-17-13-23(14-18-27)8-10-25-4-2-6-29(20-25)33(36)37/h1-20,30-31H,21H2/b9-7+,10-8+
InChIKeyUJKTVTNVUOPTQY-FIFLTTCUSA-N
MW492.54 g/mol
LogP7.33
Rot. Bonds10

About N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine

N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine (PubChem CID 102327818) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine.

Molecular Properties

Compound NameN,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine
PubChem CID102327818
Molecular FormulaC29H24N4O4
Molecular Weight492.54 g/mol
Exact Mass492.18
IUPAC NameN,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine
SMILESO=[N+]([O-])c1cccc(/C=C/c2ccc(NCNc3ccc(/C=C/c4cccc([N+](=O)[O-])c4)cc3)cc2)c1
InChIInChI=1S/C29H24N4O4/c34-32(35)28-5-1-3-24(19-28)9-7-22-11-15-26(16-12-22)30-21-31-27-17-13-23(14-18-27)8-10-25-4-2-6-29(20-25)33(36)37/h1-20,30-31H,21H2/b9-7+,10-8+
InChIKeyUJKTVTNVUOPTQY-FIFLTTCUSA-N
XLogP7.33
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
CID 175409039
CID 175409039
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine
CID 58901791
1-nitro-3-[(Z)-3-phenylprop-1-enyl]benzene
CID 56955352
N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine
CID 6163011
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine?
The IUPAC name of N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine (CID 102327818) is N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine.
What is the SMILES notation for N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine?
The canonical SMILES for N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine is O=[N+]([O-])c1cccc(/C=C/c2ccc(NCNc3ccc(/C=C/c4cccc([N+](=O)[O-])c4)cc3)cc2)c1.
What is the InChIKey of N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine?
The InChIKey is UJKTVTNVUOPTQY-FIFLTTCUSA-N. The full InChI is InChI=1S/C29H24N4O4/c34-32(35)28-5-1-3-24(19-28)9-7-22-11-15-26(16-12-22)30-21-31-27-17-13-23(14-18-27)8-10-25-4-2-6-29(20-25)33(36)37/h1-20,30-31H,21H2/b9-7+,10-8+.
What are the key properties of N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine?
N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine has a molecular weight of 492.54 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine is sourced from PubChem (CID 102327818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).