2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile

C35H9F7N6O — CID 121371738

IUPAC2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(c2ccc3c(c2)C(=C(C#N)C#N)c2cc(-c4nc(F)c(F)c(F)c4F)ccc2-3)=C(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C35H9F7N6O/c36-30-31(37)33(48-34(39)32(30)38)16-2-5-21-20-4-1-15(7-23(20)27(24(21)8-16)17(10-43)11-44)28-26(14-47)22-6-3-19(49-35(40,41)42)9-25(22)29(28)18(12-45)13-46/h1-9H
InChIKeyMMNWVABAJLRQOZ-UHFFFAOYSA-N
MW662.48 g/mol
LogP8.28
Rot. Bonds3

About 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile

2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile (PubChem CID 121371738) has the molecular formula C35H9F7N6O and a molecular weight of 662.48 g/mol. Its IUPAC name is 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile
PubChem CID121371738
Molecular FormulaC35H9F7N6O
Molecular Weight662.48 g/mol
Exact Mass662.07
IUPAC Name2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(c2ccc3c(c2)C(=C(C#N)C#N)c2cc(-c4nc(F)c(F)c(F)c4F)ccc2-3)=C(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C35H9F7N6O/c36-30-31(37)33(48-34(39)32(30)38)16-2-5-21-20-4-1-15(7-23(20)27(24(21)8-16)17(10-43)11-44)28-26(14-47)22-6-3-19(49-35(40,41)42)9-25(22)29(28)18(12-45)13-46/h1-9H
InChIKeyMMNWVABAJLRQOZ-UHFFFAOYSA-N
XLogP8.28
TPSA141.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.48
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile (CID 121371738) is 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile is N#CC(C#N)=C1C(c2ccc3c(c2)C(=C(C#N)C#N)c2cc(-c4nc(F)c(F)c(F)c4F)ccc2-3)=C(C#N)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile?
The InChIKey is MMNWVABAJLRQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H9F7N6O/c36-30-31(37)33(48-34(39)32(30)38)16-2-5-21-20-4-1-15(7-23(20)27(24(21)8-16)17(10-43)11-44)28-26(14-47)22-6-3-19(49-35(40,41)42)9-25(22)29(28)18(12-45)13-46/h1-9H.
What are the key properties of 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile?
2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile has a molecular weight of 662.48 g/mol, XLogP of 8.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]propanedinitrile is sourced from PubChem (CID 121371738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).