2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine

C40H39F3N2O2 — CID 57053731

IUPAC2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(N(CC)c3cccc(C(F)(F)F)c3)cc1C2c1ccccc1COCc1ccccc1
InChIInChI=1S/C40H39F3N2O2/c1-4-44(5-2)31-19-21-35-38(25-31)47-37-22-20-33(45(6-3)32-17-12-16-30(23-32)40(41,42)43)24-36(37)39(35)34-18-11-10-15-29(34)27-46-26-28-13-8-7-9-14-28/h7-25,39H,4-6,26-27H2,1-3H3
InChIKeyLANLFTQCMDOKLT-UHFFFAOYSA-N
MW636.76 g/mol
LogP10.71
Rot. Bonds11

About 2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine

2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine (PubChem CID 57053731) has the molecular formula C40H39F3N2O2 and a molecular weight of 636.76 g/mol. Its IUPAC name is 2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine.

Molecular Properties

Compound Name2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine
PubChem CID57053731
Molecular FormulaC40H39F3N2O2
Molecular Weight636.76 g/mol
Exact Mass636.30
IUPAC Name2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(N(CC)c3cccc(C(F)(F)F)c3)cc1C2c1ccccc1COCc1ccccc1
InChIInChI=1S/C40H39F3N2O2/c1-4-44(5-2)31-19-21-35-38(25-31)47-37-22-20-33(45(6-3)32-17-12-16-30(23-32)40(41,42)43)24-36(37)39(35)34-18-11-10-15-29(34)27-46-26-28-13-8-7-9-14-28/h7-25,39H,4-6,26-27H2,1-3H3
InChIKeyLANLFTQCMDOKLT-UHFFFAOYSA-N
XLogP10.71
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine?
The IUPAC name of 2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine (CID 57053731) is 2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine.
What is the SMILES notation for 2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine?
The canonical SMILES for 2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine is CCN(CC)c1ccc2c(c1)Oc1ccc(N(CC)c3cccc(C(F)(F)F)c3)cc1C2c1ccccc1COCc1ccccc1.
What is the InChIKey of 2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine?
The InChIKey is LANLFTQCMDOKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F3N2O2/c1-4-44(5-2)31-19-21-35-38(25-31)47-37-22-20-33(45(6-3)32-17-12-16-30(23-32)40(41,42)43)24-36(37)39(35)34-18-11-10-15-29(34)27-46-26-28-13-8-7-9-14-28/h7-25,39H,4-6,26-27H2,1-3H3.
What are the key properties of 2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine?
2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine has a molecular weight of 636.76 g/mol, XLogP of 10.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N,6-N-triethyl-9-[2-(phenylmethoxymethyl)phenyl]-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine is sourced from PubChem (CID 57053731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).