2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

C34H23F3N4O6 — CID 135132741

IUPAC2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCc1ccc(C2=C3C(=O)N(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])C(c4ccc(C)cc4)=C3C(=O)N2c2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C34H23F3N4O6/c1-18-4-9-21(10-5-18)30-28-29(32(42)38(30)24-14-8-20(3)16-26(24)40(44)45)31(22-11-6-19(2)7-12-22)39(33(28)43)25-15-13-23(34(35,36)37)17-27(25)41(46)47/h4-17H,1-3H3
InChIKeySIEYHNKKKOFTJX-UHFFFAOYSA-N
MW640.57 g/mol
LogP7.66
Rot. Bonds6

About 2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 135132741) has the molecular formula C34H23F3N4O6 and a molecular weight of 640.57 g/mol. Its IUPAC name is 2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID135132741
Molecular FormulaC34H23F3N4O6
Molecular Weight640.57 g/mol
Exact Mass640.16
IUPAC Name2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCc1ccc(C2=C3C(=O)N(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])C(c4ccc(C)cc4)=C3C(=O)N2c2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C34H23F3N4O6/c1-18-4-9-21(10-5-18)30-28-29(32(42)38(30)24-14-8-20(3)16-26(24)40(44)45)31(22-11-6-19(2)7-12-22)39(33(28)43)25-15-13-23(34(35,36)37)17-27(25)41(46)47/h4-17H,1-3H3
InChIKeySIEYHNKKKOFTJX-UHFFFAOYSA-N
XLogP7.66
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.57
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', '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-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 135132741) is 2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is Cc1ccc(C2=C3C(=O)N(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])C(c4ccc(C)cc4)=C3C(=O)N2c2ccc(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is SIEYHNKKKOFTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23F3N4O6/c1-18-4-9-21(10-5-18)30-28-29(32(42)38(30)24-14-8-20(3)16-26(24)40(44)45)31(22-11-6-19(2)7-12-22)39(33(28)43)25-15-13-23(34(35,36)37)17-27(25)41(46)47/h4-17H,1-3H3.
What are the key properties of 2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 640.57 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-nitrophenyl)-1,4-bis(4-methylphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 135132741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).