3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene

C36H18F12 — CID 175746601

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene
SMILES[2H]c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc2c1-c1c([2H])c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc12
InChIInChI=1S/C36H18F12/c37-33(38,39)25-11-23(12-26(17-25)34(40,41)42)21-9-19-5-1-3-7-29(19)31(15-21)32-16-22(10-20-6-2-4-8-30(20)32)24-13-27(35(43,44)45)18-28(14-24)36(46,47)48/h1-18H/i15D,16D
InChIKeyAIQJUEONLXNXSA-RAHXUVGXSA-N
MW680.53 g/mol
LogP13.07
Rot. Bonds3

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene

3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene (PubChem CID 175746601) has the molecular formula C36H18F12 and a molecular weight of 680.53 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene
PubChem CID175746601
Molecular FormulaC36H18F12
Molecular Weight680.53 g/mol
Exact Mass680.13
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene
SMILES[2H]c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc2c1-c1c([2H])c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc12
InChIInChI=1S/C36H18F12/c37-33(38,39)25-11-23(12-26(17-25)34(40,41)42)21-9-19-5-1-3-7-29(19)31(15-21)32-16-22(10-20-6-2-4-8-30(20)32)24-13-27(35(43,44)45)18-28(14-24)36(46,47)48/h1-18H/i15D,16D
InChIKeyAIQJUEONLXNXSA-RAHXUVGXSA-N
XLogP13.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.53
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene (CID 175746601) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene is [2H]c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc2c1-c1c([2H])c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc12.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene?
The InChIKey is AIQJUEONLXNXSA-RAHXUVGXSA-N. The full InChI is InChI=1S/C36H18F12/c37-33(38,39)25-11-23(12-26(17-25)34(40,41)42)21-9-19-5-1-3-7-29(19)31(15-21)32-16-22(10-20-6-2-4-8-30(20)32)24-13-27(35(43,44)45)18-28(14-24)36(46,47)48/h1-18H/i15D,16D.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene?
3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene has a molecular weight of 680.53 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene is sourced from PubChem (CID 175746601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).