2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile

C33H11F7N4 — CID 139501432

IUPAC2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile
SMILESN#CC(C#N)=C1c2cc3c(cc2-c2c(F)c(F)c(F)c(F)c21)C(C(C#N)C#N)c1cc(-c2cccc(C(F)(F)F)c2)ccc1-3
InChIInChI=1S/C33H11F7N4/c34-29-27-24-9-22-20(8-23(24)26(17(12-43)13-44)28(27)30(35)32(37)31(29)36)19-5-4-15(7-21(19)25(22)16(10-41)11-42)14-2-1-3-18(6-14)33(38,39)40/h1-9,16,25H
InChIKeyOPKVJSOYBRTPOR-UHFFFAOYSA-N
MW596.47 g/mol
LogP8.53
Rot. Bonds2

About 2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile

2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile (PubChem CID 139501432) has the molecular formula C33H11F7N4 and a molecular weight of 596.47 g/mol. Its IUPAC name is 2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile.

Molecular Properties

Compound Name2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile
PubChem CID139501432
Molecular FormulaC33H11F7N4
Molecular Weight596.47 g/mol
Exact Mass596.09
IUPAC Name2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile
SMILESN#CC(C#N)=C1c2cc3c(cc2-c2c(F)c(F)c(F)c(F)c21)C(C(C#N)C#N)c1cc(-c2cccc(C(F)(F)F)c2)ccc1-3
InChIInChI=1S/C33H11F7N4/c34-29-27-24-9-22-20(8-23(24)26(17(12-43)13-44)28(27)30(35)32(37)31(29)36)19-5-4-15(7-21(19)25(22)16(10-41)11-42)14-2-1-3-18(6-14)33(38,39)40/h1-9,16,25H
InChIKeyOPKVJSOYBRTPOR-UHFFFAOYSA-N
XLogP8.53
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.47
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881721
2-[12-(dicyanomethylidene)-8-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-[4-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile
CID 162554919
2-[10-(dicyanomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-8-(trifluoromethylamino)-12H-indeno[2,1-b]fluoren-12-yl]propanedinitrile
CID 139501527
2-[12-(dicyanomethylidene)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4,6,8-tris[4-(trifluoromethyl)phenyl]-10H-indeno[2,1-b]fluoren-10-yl]propanedinitrile
CID 144950221
3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
CID 129206111
2-[12-(dicyanomethylidene)-1,2,3,4,6,7,8,9-octafluoro-3,4-dihydroindeno[2,1-b]fluoren-10-ylidene]propanedinitrile
CID 139501524
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
9-(dicyanomethyl)-3,6-diphenyl-9H-fluorene-2,7-dicarbonitrile
CID 166814043
3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-bis(3,4-dicyanophenyl)-3H-s-indacene-1,7-dicarbonitrile
CID 156568572
3,5-bis(dicyanomethylidene)-4-fluoro-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 175625075
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
3-(dicyanomethyl)-5-(dicyanomethylidene)-2,6-difluoro-4,8-bis[3-(trifluoromethoxy)phenyl]-3H-s-indacene-1,7-dicarbonitrile
CID 167110306

Frequently Asked Questions

What is the IUPAC name of 2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile?
The IUPAC name of 2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile (CID 139501432) is 2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile.
What is the SMILES notation for 2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile?
The canonical SMILES for 2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile is N#CC(C#N)=C1c2cc3c(cc2-c2c(F)c(F)c(F)c(F)c21)C(C(C#N)C#N)c1cc(-c2cccc(C(F)(F)F)c2)ccc1-3.
What is the InChIKey of 2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile?
The InChIKey is OPKVJSOYBRTPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H11F7N4/c34-29-27-24-9-22-20(8-23(24)26(17(12-43)13-44)28(27)30(35)32(37)31(29)36)19-5-4-15(7-21(19)25(22)16(10-41)11-42)14-2-1-3-18(6-14)33(38,39)40/h1-9,16,25H.
What are the key properties of 2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile?
2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile has a molecular weight of 596.47 g/mol, XLogP of 8.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(dicyanomethylidene)-1,2,3,4-tetrafluoro-8-[3-(trifluoromethyl)phenyl]-6H-indeno[1,2-b]fluoren-6-yl]propanedinitrile is sourced from PubChem (CID 139501432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).