3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine

C30H21F9N6O3 — CID 118975446

IUPAC3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine
SMILESFC(F)(F)C1(c2ccc(Oc3cc(Oc4ccc(C5(C(F)(F)F)NN5)cc4)cc(Oc4ccc(C5(C(F)(F)F)NN5)cc4)c3)cc2)NN1
InChIInChI=1S/C30H21F9N6O3/c31-28(32,33)25(40-41-25)16-1-7-19(8-2-16)46-22-13-23(47-20-9-3-17(4-10-20)26(42-43-26)29(34,35)36)15-24(14-22)48-21-11-5-18(6-12-21)27(44-45-27)30(37,38)39/h1-15,40-45H
InChIKeyJUQWOXCJUOVOMV-UHFFFAOYSA-N
MW684.52 g/mol
LogP6.53
Rot. Bonds9

About 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine

3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine (PubChem CID 118975446) has the molecular formula C30H21F9N6O3 and a molecular weight of 684.52 g/mol. Its IUPAC name is 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine.

Molecular Properties

Compound Name3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine
PubChem CID118975446
Molecular FormulaC30H21F9N6O3
Molecular Weight684.52 g/mol
Exact Mass684.15
IUPAC Name3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine
SMILESFC(F)(F)C1(c2ccc(Oc3cc(Oc4ccc(C5(C(F)(F)F)NN5)cc4)cc(Oc4ccc(C5(C(F)(F)F)NN5)cc4)c3)cc2)NN1
InChIInChI=1S/C30H21F9N6O3/c31-28(32,33)25(40-41-25)16-1-7-19(8-2-16)46-22-13-23(47-20-9-3-17(4-10-20)26(42-43-26)29(34,35)36)15-24(14-22)48-21-11-5-18(6-12-21)27(44-45-27)30(37,38)39/h1-15,40-45H
InChIKeyJUQWOXCJUOVOMV-UHFFFAOYSA-N
XLogP6.53
TPSA159.33 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.52
LogP ≤ 56.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine?
The IUPAC name of 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine (CID 118975446) is 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine.
What is the SMILES notation for 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine?
The canonical SMILES for 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine is FC(F)(F)C1(c2ccc(Oc3cc(Oc4ccc(C5(C(F)(F)F)NN5)cc4)cc(Oc4ccc(C5(C(F)(F)F)NN5)cc4)c3)cc2)NN1.
What is the InChIKey of 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine?
The InChIKey is JUQWOXCJUOVOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F9N6O3/c31-28(32,33)25(40-41-25)16-1-7-19(8-2-16)46-22-13-23(47-20-9-3-17(4-10-20)26(42-43-26)29(34,35)36)15-24(14-22)48-21-11-5-18(6-12-21)27(44-45-27)30(37,38)39/h1-15,40-45H.
What are the key properties of 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine?
3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine has a molecular weight of 684.52 g/mol, XLogP of 6.53, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diaziridine is sourced from PubChem (CID 118975446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).