1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene

C33H27N3O9 — CID 15542576

IUPAC1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene
SMILESCOc1c(/C=C/c2ccc([N+](=O)[O-])cc2)c(OC)c(/C=C/c2ccc([N+](=O)[O-])cc2)c(OC)c1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H27N3O9/c1-43-31-28(19-10-22-4-13-25(14-5-22)34(37)38)32(44-2)30(21-12-24-8-17-27(18-9-24)36(41)42)33(45-3)29(31)20-11-23-6-15-26(16-7-23)35(39)40/h4-21H,1-3H3/b19-10+,20-11+,21-12+
InChIKeyZEVMRCGBRPSLJG-AUCPOXKISA-N
MW609.59 g/mol
LogP7.95
Rot. Bonds12

About 1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene

1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene (PubChem CID 15542576) has the molecular formula C33H27N3O9 and a molecular weight of 609.59 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene
PubChem CID15542576
Molecular FormulaC33H27N3O9
Molecular Weight609.59 g/mol
Exact Mass609.17
IUPAC Name1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene
SMILESCOc1c(/C=C/c2ccc([N+](=O)[O-])cc2)c(OC)c(/C=C/c2ccc([N+](=O)[O-])cc2)c(OC)c1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H27N3O9/c1-43-31-28(19-10-22-4-13-25(14-5-22)34(37)38)32(44-2)30(21-12-24-8-17-27(18-9-24)36(41)42)33(45-3)29(31)20-11-23-6-15-26(16-7-23)35(39)40/h4-21H,1-3H3/b19-10+,20-11+,21-12+
InChIKeyZEVMRCGBRPSLJG-AUCPOXKISA-N
XLogP7.95
TPSA157.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.59
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
9-[2-(4-methoxyphenyl)ethenyl]-10-[2-(4-nitrophenyl)ethenyl]anthracene
CID 139774271
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034
1-[(Z)-2-methoxyethenyl]-4-nitrobenzene
CID 12555318
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene
CID 73129158
1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044
3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid
CID 70504973
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
5-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509
1-methoxy-4-[2-(4-nitrophenyl)ethenyl]phthalazine
CID 6812565
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene?
The IUPAC name of 1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene (CID 15542576) is 1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene.
What is the SMILES notation for 1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene?
The canonical SMILES for 1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene is COc1c(/C=C/c2ccc([N+](=O)[O-])cc2)c(OC)c(/C=C/c2ccc([N+](=O)[O-])cc2)c(OC)c1/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene?
The InChIKey is ZEVMRCGBRPSLJG-AUCPOXKISA-N. The full InChI is InChI=1S/C33H27N3O9/c1-43-31-28(19-10-22-4-13-25(14-5-22)34(37)38)32(44-2)30(21-12-24-8-17-27(18-9-24)36(41)42)33(45-3)29(31)20-11-23-6-15-26(16-7-23)35(39)40/h4-21H,1-3H3/b19-10+,20-11+,21-12+.
What are the key properties of 1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene?
1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene has a molecular weight of 609.59 g/mol, XLogP of 7.95, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene is sourced from PubChem (CID 15542576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).