2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile

C42H16F10N6O2 — CID 170246196

IUPAC2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
SMILESCc1cc(-c2c(F)cc(F)cc2-c2c3nc(=C(C#N)C#N)oc3c(-c3cc(F)cc(F)c3-c3cc(C)cc(C(F)(F)F)c3)c3nc(=C(C#N)C#N)oc23)cc(C(F)(F)F)c1
InChIInChI=1S/C42H16F10N6O2/c1-17-3-19(7-23(5-17)41(47,48)49)31-27(9-25(43)11-29(31)45)33-35-38(60-39(57-35)21(13-53)14-54)34(36-37(33)59-40(58-36)22(15-55)16-56)28-10-26(44)12-30(46)32(28)20-4-18(2)6-24(8-20)42(50,51)52/h3-12H,1-2H3
InChIKeyXFQDJIFGHDZRLY-UHFFFAOYSA-N
MW826.61 g/mol
LogP10.24
Rot. Bonds4

About 2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile

2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile (PubChem CID 170246196) has the molecular formula C42H16F10N6O2 and a molecular weight of 826.61 g/mol. Its IUPAC name is 2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
PubChem CID170246196
Molecular FormulaC42H16F10N6O2
Molecular Weight826.61 g/mol
Exact Mass826.12
IUPAC Name2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
SMILESCc1cc(-c2c(F)cc(F)cc2-c2c3nc(=C(C#N)C#N)oc3c(-c3cc(F)cc(F)c3-c3cc(C)cc(C(F)(F)F)c3)c3nc(=C(C#N)C#N)oc23)cc(C(F)(F)F)c1
InChIInChI=1S/C42H16F10N6O2/c1-17-3-19(7-23(5-17)41(47,48)49)31-27(9-25(43)11-29(31)45)33-35-38(60-39(57-35)21(13-53)14-54)34(36-37(33)59-40(58-36)22(15-55)16-56)28-10-26(44)12-30(46)32(28)20-4-18(2)6-24(8-20)42(50,51)52/h3-12H,1-2H3
InChIKeyXFQDJIFGHDZRLY-UHFFFAOYSA-N
XLogP10.24
TPSA147.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.61
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile?
The IUPAC name of 2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile (CID 170246196) is 2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile is Cc1cc(-c2c(F)cc(F)cc2-c2c3nc(=C(C#N)C#N)oc3c(-c3cc(F)cc(F)c3-c3cc(C)cc(C(F)(F)F)c3)c3nc(=C(C#N)C#N)oc23)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile?
The InChIKey is XFQDJIFGHDZRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H16F10N6O2/c1-17-3-19(7-23(5-17)41(47,48)49)31-27(9-25(43)11-29(31)45)33-35-38(60-39(57-35)21(13-53)14-54)34(36-37(33)59-40(58-36)22(15-55)16-56)28-10-26(44)12-30(46)32(28)20-4-18(2)6-24(8-20)42(50,51)52/h3-12H,1-2H3.
What are the key properties of 2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile?
2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile has a molecular weight of 826.61 g/mol, XLogP of 10.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicyanomethylidene)-4,8-bis[3,5-difluoro-2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile is sourced from PubChem (CID 170246196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).