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

C30H21F3N6O3 — CID 118975111

IUPAC3-[4-[3,5-bis[4-(3-methyldiazirin-3-yl)phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine
SMILESCC1(c2ccc(Oc3cc(Oc4ccc(C5(C)N=N5)cc4)cc(Oc4ccc(C5(C(F)(F)F)N=N5)cc4)c3)cc2)N=N1
InChIInChI=1S/C30H21F3N6O3/c1-27(34-35-27)18-3-9-21(10-4-18)40-24-15-25(41-22-11-5-19(6-12-22)28(2)36-37-28)17-26(16-24)42-23-13-7-20(8-14-23)29(38-39-29)30(31,32)33/h3-17H,1-2H3
InChIKeyCELQEHQYRGNORO-UHFFFAOYSA-N
MW570.53 g/mol
LogP9.52
Rot. Bonds9

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

3-[4-[3,5-bis[4-(3-methyldiazirin-3-yl)phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine (PubChem CID 118975111) has the molecular formula C30H21F3N6O3 and a molecular weight of 570.53 g/mol. Its IUPAC name is 3-[4-[3,5-bis[4-(3-methyldiazirin-3-yl)phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-[4-[3,5-bis[4-(3-methyldiazirin-3-yl)phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine
PubChem CID118975111
Molecular FormulaC30H21F3N6O3
Molecular Weight570.53 g/mol
Exact Mass570.16
IUPAC Name3-[4-[3,5-bis[4-(3-methyldiazirin-3-yl)phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine
SMILESCC1(c2ccc(Oc3cc(Oc4ccc(C5(C)N=N5)cc4)cc(Oc4ccc(C5(C(F)(F)F)N=N5)cc4)c3)cc2)N=N1
InChIInChI=1S/C30H21F3N6O3/c1-27(34-35-27)18-3-9-21(10-4-18)40-24-15-25(41-22-11-5-19(6-12-22)28(2)36-37-28)17-26(16-24)42-23-13-7-20(8-14-23)29(38-39-29)30(31,32)33/h3-17H,1-2H3
InChIKeyCELQEHQYRGNORO-UHFFFAOYSA-N
XLogP9.52
TPSA101.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.53
LogP ≤ 59.52
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-methyldiazirin-3-yl)phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-[4-[3,5-bis[4-(3-methyldiazirin-3-yl)phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine (CID 118975111) is 3-[4-[3,5-bis[4-(3-methyldiazirin-3-yl)phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-[4-[3,5-bis[4-(3-methyldiazirin-3-yl)phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-[4-[3,5-bis[4-(3-methyldiazirin-3-yl)phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine is CC1(c2ccc(Oc3cc(Oc4ccc(C5(C)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-methyldiazirin-3-yl)phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine?
The InChIKey is CELQEHQYRGNORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N6O3/c1-27(34-35-27)18-3-9-21(10-4-18)40-24-15-25(41-22-11-5-19(6-12-22)28(2)36-37-28)17-26(16-24)42-23-13-7-20(8-14-23)29(38-39-29)30(31,32)33/h3-17H,1-2H3.
What are the key properties of 3-[4-[3,5-bis[4-(3-methyldiazirin-3-yl)phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine?
3-[4-[3,5-bis[4-(3-methyldiazirin-3-yl)phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine has a molecular weight of 570.53 g/mol, XLogP of 9.52, 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-methyldiazirin-3-yl)phenoxy]phenoxy]phenyl]-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 118975111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).