3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine

C26H17F3N4O2 — CID 135195763

IUPAC3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine
SMILESCC1(c2ccc(Oc3ccc4ccc(Oc5ccc(C6(C(F)(F)F)N=N6)cc5)cc4c3)cc2)N=N1
InChIInChI=1S/C26H17F3N4O2/c1-24(30-31-24)18-4-10-20(11-5-18)34-22-8-2-16-3-9-23(15-17(16)14-22)35-21-12-6-19(7-13-21)25(32-33-25)26(27,28)29/h2-15H,1H3
InChIKeyLMEYVZGJQHIZEF-UHFFFAOYSA-N
MW474.44 g/mol
LogP8.24
Rot. Bonds6

About 3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine

3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine (PubChem CID 135195763) has the molecular formula C26H17F3N4O2 and a molecular weight of 474.44 g/mol. Its IUPAC name is 3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine.

Molecular Properties

Compound Name3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine
PubChem CID135195763
Molecular FormulaC26H17F3N4O2
Molecular Weight474.44 g/mol
Exact Mass474.13
IUPAC Name3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine
SMILESCC1(c2ccc(Oc3ccc4ccc(Oc5ccc(C6(C(F)(F)F)N=N6)cc5)cc4c3)cc2)N=N1
InChIInChI=1S/C26H17F3N4O2/c1-24(30-31-24)18-4-10-20(11-5-18)34-22-8-2-16-3-9-23(15-17(16)14-22)35-21-12-6-19(7-13-21)25(32-33-25)26(27,28)29/h2-15H,1H3
InChIKeyLMEYVZGJQHIZEF-UHFFFAOYSA-N
XLogP8.24
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine?
The IUPAC name of 3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine (CID 135195763) is 3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine.
What is the SMILES notation for 3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine?
The canonical SMILES for 3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine is CC1(c2ccc(Oc3ccc4ccc(Oc5ccc(C6(C(F)(F)F)N=N6)cc5)cc4c3)cc2)N=N1.
What is the InChIKey of 3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine?
The InChIKey is LMEYVZGJQHIZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O2/c1-24(30-31-24)18-4-10-20(11-5-18)34-22-8-2-16-3-9-23(15-17(16)14-22)35-21-12-6-19(7-13-21)25(32-33-25)26(27,28)29/h2-15H,1H3.
What are the key properties of 3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine?
3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine has a molecular weight of 474.44 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-[7-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine is sourced from PubChem (CID 135195763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).