3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine

C30H20F6N4O2 — CID 121246818

IUPAC3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine
SMILESFC(F)(F)C1(c2ccc(COc3ccc(-c4ccc(OCc5ccc(C6(C(F)(F)F)N=N6)cc5)cc4)cc3)cc2)N=N1
InChIInChI=1S/C30H20F6N4O2/c31-29(32,33)27(37-38-27)23-9-1-19(2-10-23)17-41-25-13-5-21(6-14-25)22-7-15-26(16-8-22)42-18-20-3-11-24(12-4-20)28(39-40-28)30(34,35)36/h1-16H,17-18H2
InChIKeyORRWUJCRGHDZCP-UHFFFAOYSA-N
MW582.50 g/mol
LogP8.87
Rot. Bonds9

About 3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine

3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine (PubChem CID 121246818) has the molecular formula C30H20F6N4O2 and a molecular weight of 582.50 g/mol. Its IUPAC name is 3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine.

Molecular Properties

Compound Name3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine
PubChem CID121246818
Molecular FormulaC30H20F6N4O2
Molecular Weight582.50 g/mol
Exact Mass582.15
IUPAC Name3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine
SMILESFC(F)(F)C1(c2ccc(COc3ccc(-c4ccc(OCc5ccc(C6(C(F)(F)F)N=N6)cc5)cc4)cc3)cc2)N=N1
InChIInChI=1S/C30H20F6N4O2/c31-29(32,33)27(37-38-27)23-9-1-19(2-10-23)17-41-25-13-5-21(6-14-25)22-7-15-26(16-8-22)42-18-20-3-11-24(12-4-20)28(39-40-28)30(34,35)36/h1-16H,17-18H2
InChIKeyORRWUJCRGHDZCP-UHFFFAOYSA-N
XLogP8.87
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.50
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine?
The IUPAC name of 3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine (CID 121246818) is 3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine.
What is the SMILES notation for 3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine?
The canonical SMILES for 3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine is FC(F)(F)C1(c2ccc(COc3ccc(-c4ccc(OCc5ccc(C6(C(F)(F)F)N=N6)cc5)cc4)cc3)cc2)N=N1.
What is the InChIKey of 3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine?
The InChIKey is ORRWUJCRGHDZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F6N4O2/c31-29(32,33)27(37-38-27)23-9-1-19(2-10-23)17-41-25-13-5-21(6-14-25)22-7-15-26(16-8-22)42-18-20-3-11-24(12-4-20)28(39-40-28)30(34,35)36/h1-16H,17-18H2.
What are the key properties of 3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine?
3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine has a molecular weight of 582.50 g/mol, XLogP of 8.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-3-[4-[[4-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]phenoxy]methyl]phenyl]diazirine is sourced from PubChem (CID 121246818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).