(5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one

C33H24N8O6 — CID 5471430

IUPAC(5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1NCNN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)N=C1c1ccccc1
InChIInChI=1S/C33H24N8O6/c42-32-28(19-22-9-7-15-26(17-22)40(44)45)36-30(24-11-3-1-4-12-24)38(32)34-21-35-39-31(25-13-5-2-6-14-25)37-29(33(39)43)20-23-10-8-16-27(18-23)41(46)47/h1-20,34-35H,21H2/b28-19-,29-20-
InChIKeyDSZYAFJAKVDNCO-HNXTVNFMSA-N
MW628.61 g/mol
LogP4.43
Rot. Bonds10

About (5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one

(5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one (PubChem CID 5471430) has the molecular formula C33H24N8O6 and a molecular weight of 628.61 g/mol. Its IUPAC name is (5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one
PubChem CID5471430
Molecular FormulaC33H24N8O6
Molecular Weight628.61 g/mol
Exact Mass628.18
IUPAC Name(5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1NCNN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)N=C1c1ccccc1
InChIInChI=1S/C33H24N8O6/c42-32-28(19-22-9-7-15-26(17-22)40(44)45)36-30(24-11-3-1-4-12-24)38(32)34-21-35-39-31(25-13-5-2-6-14-25)37-29(33(39)43)20-23-10-8-16-27(18-23)41(46)47/h1-20,34-35H,21H2/b28-19-,29-20-
InChIKeyDSZYAFJAKVDNCO-HNXTVNFMSA-N
XLogP4.43
TPSA175.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.61
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 1256143
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one
CID 26476241
2-[[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-N-(4-nitrophenyl)acetamide
CID 10624717
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide
CID 11621686
(4E)-4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2199423
4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1353613
4-benzylidene-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3421828
3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 11980224
(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one
CID 2253200
2-naphthalen-1-yl-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 3361943

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one (CID 5471430) is (5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one is O=C1/C(=C/c2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1NCNN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)N=C1c1ccccc1.
What is the InChIKey of (5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one?
The InChIKey is DSZYAFJAKVDNCO-HNXTVNFMSA-N. The full InChI is InChI=1S/C33H24N8O6/c42-32-28(19-22-9-7-15-26(17-22)40(44)45)36-30(24-11-3-1-4-12-24)38(32)34-21-35-39-31(25-13-5-2-6-14-25)37-29(33(39)43)20-23-10-8-16-27(18-23)41(46)47/h1-20,34-35H,21H2/b28-19-,29-20-.
What are the key properties of (5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one?
(5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one has a molecular weight of 628.61 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one is sourced from PubChem (CID 5471430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).