3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine

C26H14F6N4O2 — CID 135184623

IUPAC3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine
SMILESFC(F)(F)C1(c2ccc(Oc3ccc4cc(Oc5ccc(C6(C(F)(F)F)N=N6)cc5)ccc4c3)cc2)N=N1
InChIInChI=1S/C26H14F6N4O2/c27-25(28,29)23(33-34-23)17-3-9-19(10-4-17)37-21-7-1-15-13-22(8-2-16(15)14-21)38-20-11-5-18(6-12-20)24(35-36-24)26(30,31)32/h1-14H
InChIKeyCQWIMFYJZRKVBA-UHFFFAOYSA-N
MW528.41 g/mol
LogP8.79
Rot. Bonds6

About 3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine

3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine (PubChem CID 135184623) has the molecular formula C26H14F6N4O2 and a molecular weight of 528.41 g/mol. Its IUPAC name is 3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine.

Molecular Properties

Compound Name3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine
PubChem CID135184623
Molecular FormulaC26H14F6N4O2
Molecular Weight528.41 g/mol
Exact Mass528.10
IUPAC Name3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine
SMILESFC(F)(F)C1(c2ccc(Oc3ccc4cc(Oc5ccc(C6(C(F)(F)F)N=N6)cc5)ccc4c3)cc2)N=N1
InChIInChI=1S/C26H14F6N4O2/c27-25(28,29)23(33-34-23)17-3-9-19(10-4-17)37-21-7-1-15-13-22(8-2-16(15)14-21)38-20-11-5-18(6-12-20)24(35-36-24)26(30,31)32/h1-14H
InChIKeyCQWIMFYJZRKVBA-UHFFFAOYSA-N
XLogP8.79
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.41
LogP ≤ 58.79
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-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine?
The IUPAC name of 3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine (CID 135184623) is 3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine.
What is the SMILES notation for 3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine?
The canonical SMILES for 3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine is FC(F)(F)C1(c2ccc(Oc3ccc4cc(Oc5ccc(C6(C(F)(F)F)N=N6)cc5)ccc4c3)cc2)N=N1.
What is the InChIKey of 3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine?
The InChIKey is CQWIMFYJZRKVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F6N4O2/c27-25(28,29)23(33-34-23)17-3-9-19(10-4-17)37-21-7-1-15-13-22(8-2-16(15)14-21)38-20-11-5-18(6-12-20)24(35-36-24)26(30,31)32/h1-14H.
What are the key properties of 3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine?
3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine has a molecular weight of 528.41 g/mol, XLogP of 8.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-3-[4-[6-[4-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]naphthalen-2-yl]oxyphenyl]diazirine is sourced from PubChem (CID 135184623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).