3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine

C30H15F9N6O3 — CID 118978436

IUPAC3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2ccc(Oc3cc(Oc4ccc(C5(C(F)(F)F)N=N5)cc4)cc(Oc4ccc(C5(C(F)(F)F)N=N5)cc4)c3)cc2)N=N1
InChIInChI=1S/C30H15F9N6O3/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/h1-15H
InChIKeyJSOWVXZHGNOVRF-UHFFFAOYSA-N
MW678.47 g/mol
LogP10.61
Rot. Bonds9

About 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine

3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine (PubChem CID 118978436) has the molecular formula C30H15F9N6O3 and a molecular weight of 678.47 g/mol. Its IUPAC name is 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine
PubChem CID118978436
Molecular FormulaC30H15F9N6O3
Molecular Weight678.47 g/mol
Exact Mass678.11
IUPAC Name3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2ccc(Oc3cc(Oc4ccc(C5(C(F)(F)F)N=N5)cc4)cc(Oc4ccc(C5(C(F)(F)F)N=N5)cc4)c3)cc2)N=N1
InChIInChI=1S/C30H15F9N6O3/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/h1-15H
InChIKeyJSOWVXZHGNOVRF-UHFFFAOYSA-N
XLogP10.61
TPSA101.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.47
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine (CID 118978436) is 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine is FC(F)(F)C1(c2ccc(Oc3cc(Oc4ccc(C5(C(F)(F)F)N=N5)cc4)cc(Oc4ccc(C5(C(F)(F)F)N=N5)cc4)c3)cc2)N=N1.
What is the InChIKey of 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine?
The InChIKey is JSOWVXZHGNOVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F9N6O3/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/h1-15H.
What are the key properties of 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine?
3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine has a molecular weight of 678.47 g/mol, XLogP of 10.61, 9 rotatable bonds, 0 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)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 118978436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).