3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine

C35H36F3N3O — CID 72702742

IUPAC3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2CN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H36F3N3O/c1-5-39(6-2)27-17-19-30-32(21-27)42-33-22-28(40(7-3)8-4)18-20-31(33)34(30)29-12-10-9-11-24(29)23-41(34)26-15-13-25(14-16-26)35(36,37)38/h9-22H,5-8,23H2,1-4H3
InChIKeyYETFUFPASCNJEY-UHFFFAOYSA-N
MW571.69 g/mol
LogP8.82
Rot. Bonds7

About 3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine

3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine (PubChem CID 72702742) has the molecular formula C35H36F3N3O and a molecular weight of 571.69 g/mol. Its IUPAC name is 3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine.

Molecular Properties

Compound Name3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine
PubChem CID72702742
Molecular FormulaC35H36F3N3O
Molecular Weight571.69 g/mol
Exact Mass571.28
IUPAC Name3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2CN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H36F3N3O/c1-5-39(6-2)27-17-19-30-32(21-27)42-33-22-28(40(7-3)8-4)18-20-31(33)34(30)29-12-10-9-11-24(29)23-41(34)26-15-13-25(14-16-26)35(36,37)38/h9-22H,5-8,23H2,1-4H3
InChIKeyYETFUFPASCNJEY-UHFFFAOYSA-N
XLogP8.82
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine?
The IUPAC name of 3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine (CID 72702742) is 3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine.
What is the SMILES notation for 3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine?
The canonical SMILES for 3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2CN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine?
The InChIKey is YETFUFPASCNJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O/c1-5-39(6-2)27-17-19-30-32(21-27)42-33-22-28(40(7-3)8-4)18-20-31(33)34(30)29-12-10-9-11-24(29)23-41(34)26-15-13-25(14-16-26)35(36,37)38/h9-22H,5-8,23H2,1-4H3.
What are the key properties of 3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine?
3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine has a molecular weight of 571.69 g/mol, XLogP of 8.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N',3-N',6-N',6-N'-tetraethyl-2-[4-(trifluoromethyl)phenyl]spiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine is sourced from PubChem (CID 72702742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).