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

C33H27F9N6O3 — CID 118978440

IUPAC3-[4-[[3,5-bis[[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2ccc(OCC3CC(COc4ccc(C5(C(F)(F)F)N=N5)cc4)CC(COc4ccc(C5(C(F)(F)F)N=N5)cc4)C3)cc2)N=N1
InChIInChI=1S/C33H27F9N6O3/c34-31(35,36)28(43-44-28)22-1-7-25(8-2-22)49-16-19-13-20(17-50-26-9-3-23(4-10-26)29(45-46-29)32(37,38)39)15-21(14-19)18-51-27-11-5-24(6-12-27)30(47-48-30)33(40,41)42/h1-12,19-21H,13-18H2
InChIKeyPSDAQVJRFCVCAX-UHFFFAOYSA-N
MW726.60 g/mol
LogP9.80
Rot. Bonds12

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

3-[4-[[3,5-bis[[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine (PubChem CID 118978440) has the molecular formula C33H27F9N6O3 and a molecular weight of 726.60 g/mol. Its IUPAC name is 3-[4-[[3,5-bis[[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-[4-[[3,5-bis[[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine
PubChem CID118978440
Molecular FormulaC33H27F9N6O3
Molecular Weight726.60 g/mol
Exact Mass726.20
IUPAC Name3-[4-[[3,5-bis[[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2ccc(OCC3CC(COc4ccc(C5(C(F)(F)F)N=N5)cc4)CC(COc4ccc(C5(C(F)(F)F)N=N5)cc4)C3)cc2)N=N1
InChIInChI=1S/C33H27F9N6O3/c34-31(35,36)28(43-44-28)22-1-7-25(8-2-22)49-16-19-13-20(17-50-26-9-3-23(4-10-26)29(45-46-29)32(37,38)39)15-21(14-19)18-51-27-11-5-24(6-12-27)30(47-48-30)33(40,41)42/h1-12,19-21H,13-18H2
InChIKeyPSDAQVJRFCVCAX-UHFFFAOYSA-N
XLogP9.80
TPSA101.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.60
LogP ≤ 59.80
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]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-[4-[[3,5-bis[[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine (CID 118978440) is 3-[4-[[3,5-bis[[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-[4-[[3,5-bis[[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-[4-[[3,5-bis[[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine is FC(F)(F)C1(c2ccc(OCC3CC(COc4ccc(C5(C(F)(F)F)N=N5)cc4)CC(COc4ccc(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]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine?
The InChIKey is PSDAQVJRFCVCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F9N6O3/c34-31(35,36)28(43-44-28)22-1-7-25(8-2-22)49-16-19-13-20(17-50-26-9-3-23(4-10-26)29(45-46-29)32(37,38)39)15-21(14-19)18-51-27-11-5-24(6-12-27)30(47-48-30)33(40,41)42/h1-12,19-21H,13-18H2.
What are the key properties of 3-[4-[[3,5-bis[[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine?
3-[4-[[3,5-bis[[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine has a molecular weight of 726.60 g/mol, XLogP of 9.80, 12 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]methyl]cyclohexyl]methoxy]phenyl]-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 118978440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).