3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile

C35H9F4N7 — CID 121371736

IUPAC3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile
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(C#N)cc21
InChIInChI=1S/C35H9F4N7/c36-31-32(37)34(46-35(39)33(31)38)18-3-6-22-21-5-2-17(8-25(21)28(26(22)9-18)19(11-41)12-42)29-27(15-45)23-4-1-16(10-40)7-24(23)30(29)20(13-43)14-44/h1-9H
InChIKeyIRIGEIVVONYCAO-UHFFFAOYSA-N
MW603.50 g/mol
LogP7.25
Rot. Bonds2

About 3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile

3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile (PubChem CID 121371736) has the molecular formula C35H9F4N7 and a molecular weight of 603.50 g/mol. Its IUPAC name is 3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile.

Molecular Properties

Compound Name3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile
PubChem CID121371736
Molecular FormulaC35H9F4N7
Molecular Weight603.50 g/mol
Exact Mass603.09
IUPAC Name3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile
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(C#N)cc21
InChIInChI=1S/C35H9F4N7/c36-31-32(37)34(46-35(39)33(31)38)18-3-6-22-21-5-2-17(8-25(21)28(26(22)9-18)19(11-41)12-42)29-27(15-45)23-4-1-16(10-40)7-24(23)30(29)20(13-43)14-44/h1-9H
InChIKeyIRIGEIVVONYCAO-UHFFFAOYSA-N
XLogP7.25
TPSA155.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.50
LogP ≤ 57.25
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 3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile?
The IUPAC name of 3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile (CID 121371736) is 3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile.
What is the SMILES notation for 3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile?
The canonical SMILES for 3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile 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(C#N)cc21.
What is the InChIKey of 3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile?
The InChIKey is IRIGEIVVONYCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H9F4N7/c36-31-32(37)34(46-35(39)33(31)38)18-3-6-22-21-5-2-17(8-25(21)28(26(22)9-18)19(11-41)12-42)29-27(15-45)23-4-1-16(10-40)7-24(23)30(29)20(13-43)14-44/h1-9H.
What are the key properties of 3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile?
3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile has a molecular weight of 603.50 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dicyanomethylidene)-2-[9-(dicyanomethylidene)-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]indene-1,5-dicarbonitrile is sourced from PubChem (CID 121371736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).