2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol

C27H16N8O10 — CID 135412392

IUPAC2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc(-c3nc4ccc(/N=C/c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5O)cc4[nH]3)cc2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C27H16N8O10/c36-25-15(7-19(32(38)39)10-23(25)34(42)43)12-28-17-3-1-14(2-4-17)27-30-21-6-5-18(9-22(21)31-27)29-13-16-8-20(33(40)41)11-24(26(16)37)35(44)45/h1-13,36-37H,(H,30,31)/b28-12+,29-13+
InChIKeyRAAYKWOPKGELNO-UUYAOZHUSA-N
MW612.47 g/mol
LogP5.78
Rot. Bonds9

About 2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol

2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol (PubChem CID 135412392) has the molecular formula C27H16N8O10 and a molecular weight of 612.47 g/mol. Its IUPAC name is 2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol.

Molecular Properties

Compound Name2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol
PubChem CID135412392
Molecular FormulaC27H16N8O10
Molecular Weight612.47 g/mol
Exact Mass612.10
IUPAC Name2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc(-c3nc4ccc(/N=C/c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5O)cc4[nH]3)cc2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C27H16N8O10/c36-25-15(7-19(32(38)39)10-23(25)34(42)43)12-28-17-3-1-14(2-4-17)27-30-21-6-5-18(9-22(21)31-27)29-13-16-8-20(33(40)41)11-24(26(16)37)35(44)45/h1-13,36-37H,(H,30,31)/b28-12+,29-13+
InChIKeyRAAYKWOPKGELNO-UUYAOZHUSA-N
XLogP5.78
TPSA266.42 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.47
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol?
The IUPAC name of 2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol (CID 135412392) is 2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol.
What is the SMILES notation for 2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol?
The canonical SMILES for 2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol is O=[N+]([O-])c1cc(/C=N/c2ccc(-c3nc4ccc(/N=C/c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5O)cc4[nH]3)cc2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol?
The InChIKey is RAAYKWOPKGELNO-UUYAOZHUSA-N. The full InChI is InChI=1S/C27H16N8O10/c36-25-15(7-19(32(38)39)10-23(25)34(42)43)12-28-17-3-1-14(2-4-17)27-30-21-6-5-18(9-22(21)31-27)29-13-16-8-20(33(40)41)11-24(26(16)37)35(44)45/h1-13,36-37H,(H,30,31)/b28-12+,29-13+.
What are the key properties of 2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol?
2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol has a molecular weight of 612.47 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1H-benzimidazol-2-yl]phenyl]iminomethyl]-4,6-dinitrophenol is sourced from PubChem (CID 135412392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).