6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine

C47H45F3N2O2 — CID 56982360

IUPAC6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1ccc(N(c3ccccc3)c3ccc(C(F)(F)F)cc3)cc1C2c1ccccc1COc1ccccc1
InChIInChI=1S/C47H45F3N2O2/c1-3-5-29-51(30-6-4-2)38-25-27-42-45(32-38)54-44-28-26-39(52(36-16-9-7-10-17-36)37-23-21-35(22-24-37)47(48,49)50)31-43(44)46(42)41-20-14-13-15-34(41)33-53-40-18-11-8-12-19-40/h7-28,31-32,46H,3-6,29-30,33H2,1-2H3
InChIKeyMVAQHZXTVMTWMZ-UHFFFAOYSA-N
MW726.88 g/mol
LogP13.45
Rot. Bonds14

About 6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine

6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine (PubChem CID 56982360) has the molecular formula C47H45F3N2O2 and a molecular weight of 726.88 g/mol. Its IUPAC name is 6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine.

Molecular Properties

Compound Name6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine
PubChem CID56982360
Molecular FormulaC47H45F3N2O2
Molecular Weight726.88 g/mol
Exact Mass726.34
IUPAC Name6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1ccc(N(c3ccccc3)c3ccc(C(F)(F)F)cc3)cc1C2c1ccccc1COc1ccccc1
InChIInChI=1S/C47H45F3N2O2/c1-3-5-29-51(30-6-4-2)38-25-27-42-45(32-38)54-44-28-26-39(52(36-16-9-7-10-17-36)37-23-21-35(22-24-37)47(48,49)50)31-43(44)46(42)41-20-14-13-15-34(41)33-53-40-18-11-8-12-19-40/h7-28,31-32,46H,3-6,29-30,33H2,1-2H3
InChIKeyMVAQHZXTVMTWMZ-UHFFFAOYSA-N
XLogP13.45
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine?
The IUPAC name of 6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine (CID 56982360) is 6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine.
What is the SMILES notation for 6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine?
The canonical SMILES for 6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine is CCCCN(CCCC)c1ccc2c(c1)Oc1ccc(N(c3ccccc3)c3ccc(C(F)(F)F)cc3)cc1C2c1ccccc1COc1ccccc1.
What is the InChIKey of 6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine?
The InChIKey is MVAQHZXTVMTWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45F3N2O2/c1-3-5-29-51(30-6-4-2)38-25-27-42-45(32-38)54-44-28-26-39(52(36-16-9-7-10-17-36)37-23-21-35(22-24-37)47(48,49)50)31-43(44)46(42)41-20-14-13-15-34(41)33-53-40-18-11-8-12-19-40/h7-28,31-32,46H,3-6,29-30,33H2,1-2H3.
What are the key properties of 6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine?
6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine has a molecular weight of 726.88 g/mol, XLogP of 13.45, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N-dibutyl-9-[2-(phenoxymethyl)phenyl]-2-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine is sourced from PubChem (CID 56982360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).