2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene

C29H24N2O7 — CID 14164851

IUPAC2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene
SMILESO=[N+]([O-])/C=C/c1c(OCc2ccccc2)c(OCc2ccccc2)cc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C29H24N2O7/c32-30(33)17-16-25-28(31(34)35)26(36-19-22-10-4-1-5-11-22)18-27(37-20-23-12-6-2-7-13-23)29(25)38-21-24-14-8-3-9-15-24/h1-18H,19-21H2/b17-16+
InChIKeyZHHNOIFIFKTPPA-WUKNDPDISA-N
MW512.52 g/mol
LogP6.58
Rot. Bonds12

About 2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene

2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene (PubChem CID 14164851) has the molecular formula C29H24N2O7 and a molecular weight of 512.52 g/mol. Its IUPAC name is 2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene.

Molecular Properties

Compound Name2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene
PubChem CID14164851
Molecular FormulaC29H24N2O7
Molecular Weight512.52 g/mol
Exact Mass512.16
IUPAC Name2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene
SMILESO=[N+]([O-])/C=C/c1c(OCc2ccccc2)c(OCc2ccccc2)cc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C29H24N2O7/c32-30(33)17-16-25-28(31(34)35)26(36-19-22-10-4-1-5-11-22)18-27(37-20-23-12-6-2-7-13-23)29(25)38-21-24-14-8-3-9-15-24/h1-18H,19-21H2/b17-16+
InChIKeyZHHNOIFIFKTPPA-WUKNDPDISA-N
XLogP6.58
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-1-[(E)-2-nitroethenyl]-2-phenylmethoxynaphthalene
CID 10688195
1-[(E)-2-nitroethenyl]-3,5-bis(phenylmethoxy)benzene
CID 11792933
1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 5368263
1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene
CID 158230678
1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 71624359
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921
1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene
CID 10743231
1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
CID 23888814
1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene
CID 146529231
3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole
CID 67443454
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene?
The IUPAC name of 2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene (CID 14164851) is 2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene.
What is the SMILES notation for 2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene?
The canonical SMILES for 2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene is O=[N+]([O-])/C=C/c1c(OCc2ccccc2)c(OCc2ccccc2)cc(OCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene?
The InChIKey is ZHHNOIFIFKTPPA-WUKNDPDISA-N. The full InChI is InChI=1S/C29H24N2O7/c32-30(33)17-16-25-28(31(34)35)26(36-19-22-10-4-1-5-11-22)18-27(37-20-23-12-6-2-7-13-23)29(25)38-21-24-14-8-3-9-15-24/h1-18H,19-21H2/b17-16+.
What are the key properties of 2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene?
2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene has a molecular weight of 512.52 g/mol, XLogP of 6.58, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene is sourced from PubChem (CID 14164851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).