3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine

C23H19F5N2O — CID 59705964

IUPAC3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H19F5N2O/c1-29(2)11-5-7-13-15(9-11)31-16-10-12(30(3)4)6-8-14(16)17(13)18-19(24)21(26)23(28)22(27)20(18)25/h5-10,17H,1-4H3
InChIKeyPJVIQSJYKHKPNN-UHFFFAOYSA-N
MW434.41 g/mol
LogP5.80
Rot. Bonds3

About 3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine

3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine (PubChem CID 59705964) has the molecular formula C23H19F5N2O and a molecular weight of 434.41 g/mol. Its IUPAC name is 3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine.

Molecular Properties

Compound Name3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine
PubChem CID59705964
Molecular FormulaC23H19F5N2O
Molecular Weight434.41 g/mol
Exact Mass434.14
IUPAC Name3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H19F5N2O/c1-29(2)11-5-7-13-15(9-11)31-16-10-12(30(3)4)6-8-14(16)17(13)18-19(24)21(26)23(28)22(27)20(18)25/h5-10,17H,1-4H3
InChIKeyPJVIQSJYKHKPNN-UHFFFAOYSA-N
XLogP5.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine?
The IUPAC name of 3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine (CID 59705964) is 3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine.
What is the SMILES notation for 3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine?
The canonical SMILES for 3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine?
The InChIKey is PJVIQSJYKHKPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N2O/c1-29(2)11-5-7-13-15(9-11)31-16-10-12(30(3)4)6-8-14(16)17(13)18-19(24)21(26)23(28)22(27)20(18)25/h5-10,17H,1-4H3.
What are the key properties of 3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine?
3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine has a molecular weight of 434.41 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,6-N,6-N-tetramethyl-9-(2,3,4,5,6-pentafluorophenyl)-9H-xanthene-3,6-diamine is sourced from PubChem (CID 59705964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).