4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione

C28H17F3N2O2 — CID 118972407

IUPAC4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(F)c(F)c(F)c2c1C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C28H17F3N2O2/c1-14-8-10-19-17(12-14)18-13-15(2)9-11-20(18)33(19)26-22-21(23(29)24(30)25(26)31)27(34)32(28(22)35)16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyGVIVTBNBPCPVIE-UHFFFAOYSA-N
MW470.45 g/mol
LogP6.62
Rot. Bonds2

About 4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione

4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione (PubChem CID 118972407) has the molecular formula C28H17F3N2O2 and a molecular weight of 470.45 g/mol. Its IUPAC name is 4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione
PubChem CID118972407
Molecular FormulaC28H17F3N2O2
Molecular Weight470.45 g/mol
Exact Mass470.12
IUPAC Name4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(F)c(F)c(F)c2c1C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C28H17F3N2O2/c1-14-8-10-19-17(12-14)18-13-15(2)9-11-20(18)33(19)26-22-21(23(29)24(30)25(26)31)27(34)32(28(22)35)16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyGVIVTBNBPCPVIE-UHFFFAOYSA-N
XLogP6.62
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione?
The IUPAC name of 4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione (CID 118972407) is 4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione.
What is the SMILES notation for 4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione?
The canonical SMILES for 4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(F)c(F)c(F)c2c1C(=O)N(c1ccccc1)C2=O.
What is the InChIKey of 4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione?
The InChIKey is GVIVTBNBPCPVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3N2O2/c1-14-8-10-19-17(12-14)18-13-15(2)9-11-20(18)33(19)26-22-21(23(29)24(30)25(26)31)27(34)32(28(22)35)16-6-4-3-5-7-16/h3-13H,1-2H3.
What are the key properties of 4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione?
4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione has a molecular weight of 470.45 g/mol, XLogP of 6.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dimethylcarbazol-9-yl)-5,6,7-trifluoro-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 118972407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).