6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine

C49H49F3N2O3 — CID 56996514

IUPAC6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1ccc(N(c3ccccc3)c3cccc(C(F)(F)F)c3)cc1C2c1cccc(COCc2ccc(OC)cc2)c1
InChIInChI=1S/C49H49F3N2O3/c1-4-6-27-53(28-7-5-2)40-21-25-44-47(32-40)57-46-26-22-42(54(39-16-9-8-10-17-39)41-18-12-15-38(30-41)49(50,51)52)31-45(46)48(44)37-14-11-13-36(29-37)34-56-33-35-19-23-43(55-3)24-20-35/h8-26,29-32,48H,4-7,27-28,33-34H2,1-3H3
InChIKeyLTYQDYLSCZNLPV-UHFFFAOYSA-N
MW770.94 g/mol
LogP13.59
Rot. Bonds16

About 6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine

6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine (PubChem CID 56996514) has the molecular formula C49H49F3N2O3 and a molecular weight of 770.94 g/mol. Its IUPAC name is 6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine.

Molecular Properties

Compound Name6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine
PubChem CID56996514
Molecular FormulaC49H49F3N2O3
Molecular Weight770.94 g/mol
Exact Mass770.37
IUPAC Name6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1ccc(N(c3ccccc3)c3cccc(C(F)(F)F)c3)cc1C2c1cccc(COCc2ccc(OC)cc2)c1
InChIInChI=1S/C49H49F3N2O3/c1-4-6-27-53(28-7-5-2)40-21-25-44-47(32-40)57-46-26-22-42(54(39-16-9-8-10-17-39)41-18-12-15-38(30-41)49(50,51)52)31-45(46)48(44)37-14-11-13-36(29-37)34-56-33-35-19-23-43(55-3)24-20-35/h8-26,29-32,48H,4-7,27-28,33-34H2,1-3H3
InChIKeyLTYQDYLSCZNLPV-UHFFFAOYSA-N
XLogP13.59
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.94
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine with MolForge

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Related Compounds

N-[4-[3,5-dimethoxy-4-[[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]phenoxy]phenyl]-4-phenylaniline
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[4-[2-[4-[3-[4-(4-methoxyphenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]anilino]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate
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Frequently Asked Questions

What is the IUPAC name of 6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine?
The IUPAC name of 6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine (CID 56996514) is 6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine.
What is the SMILES notation for 6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine?
The canonical SMILES for 6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine is CCCCN(CCCC)c1ccc2c(c1)Oc1ccc(N(c3ccccc3)c3cccc(C(F)(F)F)c3)cc1C2c1cccc(COCc2ccc(OC)cc2)c1.
What is the InChIKey of 6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine?
The InChIKey is LTYQDYLSCZNLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49F3N2O3/c1-4-6-27-53(28-7-5-2)40-21-25-44-47(32-40)57-46-26-22-42(54(39-16-9-8-10-17-39)41-18-12-15-38(30-41)49(50,51)52)31-45(46)48(44)37-14-11-13-36(29-37)34-56-33-35-19-23-43(55-3)24-20-35/h8-26,29-32,48H,4-7,27-28,33-34H2,1-3H3.
What are the key properties of 6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine?
6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine has a molecular weight of 770.94 g/mol, XLogP of 13.59, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N-dibutyl-9-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]-2-N-phenyl-2-N-[3-(trifluoromethyl)phenyl]-9H-xanthene-2,6-diamine is sourced from PubChem (CID 56996514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).