2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile

C38H12F6N6O2 — CID 155003063

IUPAC2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2=C(C(=C(C#N)C#N)c3cccc(-c4cccc(OC(F)(F)F)c4C#N)c32)c2c1cccc2-c1cccc(OC(F)(F)F)c1C#N
InChIInChI=1S/C38H12F6N6O2/c39-37(40,41)51-29-11-3-5-21(27(29)17-49)23-7-1-9-25-31(19(13-45)14-46)35-34-24(22-6-4-12-30(28(22)18-50)52-38(42,43)44)8-2-10-26(34)32(20(15-47)16-48)36(35)33(23)25/h1-12H
InChIKeySFJBGAORJNJURO-UHFFFAOYSA-N
MW698.54 g/mol
LogP9.10
Rot. Bonds4

About 2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile

2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile (PubChem CID 155003063) has the molecular formula C38H12F6N6O2 and a molecular weight of 698.54 g/mol. Its IUPAC name is 2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile
PubChem CID155003063
Molecular FormulaC38H12F6N6O2
Molecular Weight698.54 g/mol
Exact Mass698.09
IUPAC Name2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2=C(C(=C(C#N)C#N)c3cccc(-c4cccc(OC(F)(F)F)c4C#N)c32)c2c1cccc2-c1cccc(OC(F)(F)F)c1C#N
InChIInChI=1S/C38H12F6N6O2/c39-37(40,41)51-29-11-3-5-21(27(29)17-49)23-7-1-9-25-31(19(13-45)14-46)35-34-24(22-6-4-12-30(28(22)18-50)52-38(42,43)44)8-2-10-26(34)32(20(15-47)16-48)36(35)33(23)25/h1-12H
InChIKeySFJBGAORJNJURO-UHFFFAOYSA-N
XLogP9.10
TPSA161.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.54
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1,6-bis[4-cyano-2-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile
CID 155003127
2-[1,6-bis[4-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile
CID 155003090
9-(dicyanomethylidene)-3,6-bis(trifluoromethoxy)fluorene-2,7-dicarbonitrile
CID 146535611
2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile
CID 170837613
2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile
CID 167125556
3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
CID 129206093
2-(cyanomethyl)-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 133095482
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile
CID 166814027
2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
CID 167122080
2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile
CID 167122131
2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid
CID 114322410

Frequently Asked Questions

What is the IUPAC name of 2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile?
The IUPAC name of 2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile (CID 155003063) is 2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile?
The canonical SMILES for 2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile is N#CC(C#N)=C1C2=C(C(=C(C#N)C#N)c3cccc(-c4cccc(OC(F)(F)F)c4C#N)c32)c2c1cccc2-c1cccc(OC(F)(F)F)c1C#N.
What is the InChIKey of 2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile?
The InChIKey is SFJBGAORJNJURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H12F6N6O2/c39-37(40,41)51-29-11-3-5-21(27(29)17-49)23-7-1-9-25-31(19(13-45)14-46)35-34-24(22-6-4-12-30(28(22)18-50)52-38(42,43)44)8-2-10-26(34)32(20(15-47)16-48)36(35)33(23)25/h1-12H.
What are the key properties of 2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile?
2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile has a molecular weight of 698.54 g/mol, XLogP of 9.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,9-bis[2-cyano-3-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile is sourced from PubChem (CID 155003063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).