4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene

C28H36N2O4 — CID 58720490

IUPAC4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene
SMILESCCCCCC/C=C/c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1/C=C/CCCCCC
InChIInChI=1S/C28H36N2O4/c1-3-5-7-9-11-13-15-23-21-25(29(31)32)17-19-27(23)28-20-18-26(30(33)34)22-24(28)16-14-12-10-8-6-4-2/h13-22H,3-12H2,1-2H3/b15-13+,16-14+
InChIKeyWSCKFSNCVZCQKY-WXUKJITCSA-N
MW464.61 g/mol
LogP9.14
Rot. Bonds15

About 4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene

4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene (PubChem CID 58720490) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene.

Molecular Properties

Compound Name4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene
PubChem CID58720490
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene
SMILESCCCCCC/C=C/c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1/C=C/CCCCCC
InChIInChI=1S/C28H36N2O4/c1-3-5-7-9-11-13-15-23-21-25(29(31)32)17-19-27(23)28-20-18-26(30(33)34)22-24(28)16-14-12-10-8-6-4-2/h13-22H,3-12H2,1-2H3/b15-13+,16-14+
InChIKeyWSCKFSNCVZCQKY-WXUKJITCSA-N
XLogP9.14
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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2-decoxy-5-nitrobenzaldehyde
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1-chloro-4-dec-1-enyl-2-nitrobenzene
CID 139645315
4-hept-1-enyl-6-(3-nitrophenyl)-9H-pyrido[2,3-b]indole
CID 66766285
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496645
1,4-dibromo-2,5-bis(dodec-1-enyl)benzene
CID 67418150

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene?
The IUPAC name of 4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene (CID 58720490) is 4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene.
What is the SMILES notation for 4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene?
The canonical SMILES for 4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene is CCCCCC/C=C/c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1/C=C/CCCCCC.
What is the InChIKey of 4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene?
The InChIKey is WSCKFSNCVZCQKY-WXUKJITCSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-3-5-7-9-11-13-15-23-21-25(29(31)32)17-19-27(23)28-20-18-26(30(33)34)22-24(28)16-14-12-10-8-6-4-2/h13-22H,3-12H2,1-2H3/b15-13+,16-14+.
What are the key properties of 4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene?
4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene has a molecular weight of 464.61 g/mol, XLogP of 9.14, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[4-nitro-2-[(E)-oct-1-enyl]phenyl]-2-[(E)-oct-1-enyl]benzene is sourced from PubChem (CID 58720490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).