methanediimine;bis((4-nitrophenyl)-phenylmethanone)

C27H20N4O6 — CID 174915149

IUPACmethanediimine;bis((4-nitrophenyl)-phenylmethanone)
SMILESN=C=N.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C13H9NO3.CH2N2/c2*15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;2-1-3/h2*1-9H;2-3H
InChIKeyIPSMVBIMICXZHQ-UHFFFAOYSA-N
MW496.48 g/mol
LogP5.97
Rot. Bonds6

About methanediimine;bis((4-nitrophenyl)-phenylmethanone)

methanediimine;bis((4-nitrophenyl)-phenylmethanone) (PubChem CID 174915149) has the molecular formula C27H20N4O6 and a molecular weight of 496.48 g/mol. Its IUPAC name is methanediimine;bis((4-nitrophenyl)-phenylmethanone).

Molecular Properties

Compound Namemethanediimine;bis((4-nitrophenyl)-phenylmethanone)
PubChem CID174915149
Molecular FormulaC27H20N4O6
Molecular Weight496.48 g/mol
Exact Mass496.14
IUPAC Namemethanediimine;bis((4-nitrophenyl)-phenylmethanone)
SMILESN=C=N.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C13H9NO3.CH2N2/c2*15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;2-1-3/h2*1-9H;2-3H
InChIKeyIPSMVBIMICXZHQ-UHFFFAOYSA-N
XLogP5.97
TPSA168.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
4-(4-nitrobenzoyl)benzoate
CID 6943506
4-(4-nitrobenzoyl)benzoic acid;trioxochromium
CID 174849994
2-(4-nitrophenyl)-2-phenylethenone
CID 86199911

Frequently Asked Questions

What is the IUPAC name of methanediimine;bis((4-nitrophenyl)-phenylmethanone)?
The IUPAC name of methanediimine;bis((4-nitrophenyl)-phenylmethanone) (CID 174915149) is methanediimine;bis((4-nitrophenyl)-phenylmethanone).
What is the SMILES notation for methanediimine;bis((4-nitrophenyl)-phenylmethanone)?
The canonical SMILES for methanediimine;bis((4-nitrophenyl)-phenylmethanone) is N=C=N.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methanediimine;bis((4-nitrophenyl)-phenylmethanone)?
The InChIKey is IPSMVBIMICXZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9NO3.CH2N2/c2*15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;2-1-3/h2*1-9H;2-3H.
What are the key properties of methanediimine;bis((4-nitrophenyl)-phenylmethanone)?
methanediimine;bis((4-nitrophenyl)-phenylmethanone) has a molecular weight of 496.48 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanediimine;bis((4-nitrophenyl)-phenylmethanone) is sourced from PubChem (CID 174915149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).