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

C40H16F6N6O2 — CID 169072395

IUPAC2-[2-(dicyanomethylidene)-4,8-bis[2-[2-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1nc2c(-c3ccccc3-c3ccccc3C(F)(F)F)c3oc(=C(C#N)C#N)nc3c(-c3ccccc3-c3ccccc3C(F)(F)F)c2o1
InChIInChI=1S/C40H16F6N6O2/c41-39(42,43)29-15-7-5-11-25(29)23-9-1-3-13-27(23)31-33-36(54-37(51-33)21(17-47)18-48)32(34-35(31)53-38(52-34)22(19-49)20-50)28-14-4-2-10-24(28)26-12-6-8-16-30(26)40(44,45)46/h1-16H
InChIKeyXTPDQZNNBJPLKM-UHFFFAOYSA-N
MW726.60 g/mol
LogP9.07
Rot. Bonds4

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

2-[2-(dicyanomethylidene)-4,8-bis[2-[2-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile (PubChem CID 169072395) has the molecular formula C40H16F6N6O2 and a molecular weight of 726.60 g/mol. Its IUPAC name is 2-[2-(dicyanomethylidene)-4,8-bis[2-[2-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(dicyanomethylidene)-4,8-bis[2-[2-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
PubChem CID169072395
Molecular FormulaC40H16F6N6O2
Molecular Weight726.60 g/mol
Exact Mass726.12
IUPAC Name2-[2-(dicyanomethylidene)-4,8-bis[2-[2-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1nc2c(-c3ccccc3-c3ccccc3C(F)(F)F)c3oc(=C(C#N)C#N)nc3c(-c3ccccc3-c3ccccc3C(F)(F)F)c2o1
InChIInChI=1S/C40H16F6N6O2/c41-39(42,43)29-15-7-5-11-25(29)23-9-1-3-13-27(23)31-33-36(54-37(51-33)21(17-47)18-48)32(34-35(31)53-38(52-34)22(19-49)20-50)28-14-4-2-10-24(28)26-12-6-8-16-30(26)40(44,45)46/h1-16H
InChIKeyXTPDQZNNBJPLKM-UHFFFAOYSA-N
XLogP9.07
TPSA147.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.60
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[4,8-bis[2,4-bis(trifluoromethyl)phenyl]-2-(dicyanomethylidene)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
CID 146416557
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
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
2-[8-[2-[2,4-bis(trifluoromethyl)phenyl]phenyl]-2-(dicyanomethylidene)-4-[2-(trifluoromethyl)phenyl]-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile
CID 174035017
2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]propanedinitrile
CID 736983
2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole
CID 58230863
2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol
CID 157144914
4-fluoro-3,5-bis[2-(trifluoromethyl)phenyl]pyridine
CID 133089510
2-[3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 118996851
2-(2-methylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 15957134
5-chloro-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole
CID 117258904
3-[2-(trifluoromethyl)phenyl]-2-[2-[2-[3-[2-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]phenyl]pyridine
CID 58947587

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicyanomethylidene)-4,8-bis[2-[2-(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[2-[2-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile (CID 169072395) is 2-[2-(dicyanomethylidene)-4,8-bis[2-[2-(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[2-[2-(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[2-[2-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile is N#CC(C#N)=c1nc2c(-c3ccccc3-c3ccccc3C(F)(F)F)c3oc(=C(C#N)C#N)nc3c(-c3ccccc3-c3ccccc3C(F)(F)F)c2o1.
What is the InChIKey of 2-[2-(dicyanomethylidene)-4,8-bis[2-[2-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile?
The InChIKey is XTPDQZNNBJPLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H16F6N6O2/c41-39(42,43)29-15-7-5-11-25(29)23-9-1-3-13-27(23)31-33-36(54-37(51-33)21(17-47)18-48)32(34-35(31)53-38(52-34)22(19-49)20-50)28-14-4-2-10-24(28)26-12-6-8-16-30(26)40(44,45)46/h1-16H.
What are the key properties of 2-[2-(dicyanomethylidene)-4,8-bis[2-[2-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile?
2-[2-(dicyanomethylidene)-4,8-bis[2-[2-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile has a molecular weight of 726.60 g/mol, XLogP of 9.07, 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[2-[2-(trifluoromethyl)phenyl]phenyl]-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-ylidene]propanedinitrile is sourced from PubChem (CID 169072395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).