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

C30H18F6N6O3 — CID 135195767

IUPAC3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-methyldiazirine
SMILESCC1(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/C30H18F6N6O3/c1-26(37-38-26)17-2-8-20(9-3-17)43-23-14-24(44-21-10-4-18(5-11-21)27(39-40-27)29(31,32)33)16-25(15-23)45-22-12-6-19(7-13-22)28(41-42-28)30(34,35)36/h2-16H,1H3
InChIKeyLPBZRPGRQORHEX-UHFFFAOYSA-N
MW624.50 g/mol
LogP10.06
Rot. Bonds9

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

3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-methyldiazirine (PubChem CID 135195767) has the molecular formula C30H18F6N6O3 and a molecular weight of 624.50 g/mol. Its IUPAC name is 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-methyldiazirine.

Molecular Properties

Compound Name3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-methyldiazirine
PubChem CID135195767
Molecular FormulaC30H18F6N6O3
Molecular Weight624.50 g/mol
Exact Mass624.13
IUPAC Name3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-methyldiazirine
SMILESCC1(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/C30H18F6N6O3/c1-26(37-38-26)17-2-8-20(9-3-17)43-23-14-24(44-21-10-4-18(5-11-21)27(39-40-27)29(31,32)33)16-25(15-23)45-22-12-6-19(7-13-22)28(41-42-28)30(34,35)36/h2-16H,1H3
InChIKeyLPBZRPGRQORHEX-UHFFFAOYSA-N
XLogP10.06
TPSA101.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.50
LogP ≤ 510.06
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-methyldiazirine?
The IUPAC name of 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-methyldiazirine (CID 135195767) is 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-methyldiazirine.
What is the SMILES notation for 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-methyldiazirine?
The canonical SMILES for 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-methyldiazirine is CC1(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-methyldiazirine?
The InChIKey is LPBZRPGRQORHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F6N6O3/c1-26(37-38-26)17-2-8-20(9-3-17)43-23-14-24(44-21-10-4-18(5-11-21)27(39-40-27)29(31,32)33)16-25(15-23)45-22-12-6-19(7-13-22)28(41-42-28)30(34,35)36/h2-16H,1H3.
What are the key properties of 3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-methyldiazirine?
3-[4-[3,5-bis[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]phenoxy]phenyl]-3-methyldiazirine has a molecular weight of 624.50 g/mol, XLogP of 10.06, 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-methyldiazirine is sourced from PubChem (CID 135195767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).