2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane

C36H16F4N4 — CID 142501638

IUPAC2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane
SMILESCC.N#CC(C#N)=C1c2cc(F)c3ccccc3c2-c2c1c(F)c(F)c1c2C(=C(C#N)C#N)c2cc(F)c3ccccc3c2-1
InChIInChI=1S/C34H10F4N4.C2H6/c35-23-9-21-25(15(11-39)12-40)29-30-27-19-7-3-1-5-17(19)24(36)10-22(27)26(16(13-41)14-42)31(30)33(37)34(38)32(29)28(21)20-8-4-2-6-18(20)23;1-2/h1-10H;1-2H3
InChIKeySETIPSKUYHAWGY-UHFFFAOYSA-N
MW580.54 g/mol
LogP9.23
Rot. Bonds

About 2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane

2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane (PubChem CID 142501638) has the molecular formula C36H16F4N4 and a molecular weight of 580.54 g/mol. Its IUPAC name is 2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane.

Molecular Properties

Compound Name2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane
PubChem CID142501638
Molecular FormulaC36H16F4N4
Molecular Weight580.54 g/mol
Exact Mass580.13
IUPAC Name2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane
SMILESCC.N#CC(C#N)=C1c2cc(F)c3ccccc3c2-c2c1c(F)c(F)c1c2C(=C(C#N)C#N)c2cc(F)c3ccccc3c2-1
InChIInChI=1S/C34H10F4N4.C2H6/c35-23-9-21-25(15(11-39)12-40)29-30-27-19-7-3-1-5-17(19)24(36)10-22(27)26(16(13-41)14-42)31(30)33(37)34(38)32(29)28(21)20-8-4-2-6-18(20)23;1-2/h1-10H;1-2H3
InChIKeySETIPSKUYHAWGY-UHFFFAOYSA-N
XLogP9.23
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 59.23
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'}

Analyze 2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane with MolForge

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Related Compounds

2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile
CID 142501639
(2E)-2-(10,15,16,25-tetrafluoro-28-oxo-13-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene)propanenitrile
CID 154936776
13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;2-(15,16-difluoro-28-oxo-13-heptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaenylidene)propanedinitrile;2-(28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3,5,7,9,11,14,16,18,20,22,24,26-tridecaen-13-ylidene)propanedinitrile;2-(28-oxo-13-heptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaenylidene)propanedinitrile;2-(10,15,16,25-tetrafluoro-28-oxo-13-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene)propanedinitrile
CID 159651325
2-(2,4-difluoro-1,3-dimethoxyfluoren-9-ylidene)propanedinitrile
CID 23736483
2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane
CID 153343086
9-(2,4-difluorophenyl)-1,2,3,4-tetrafluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene
CID 87457689
9-(dicyanomethylidene)-3,6-bis(2,6-difluorophenyl)fluorene-2,7-dicarbonitrile
CID 154028917
2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile
CID 154936566
2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile
CID 175629055
2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
CID 139205838
2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile
CID 174300480
1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene
CID 87428689

Frequently Asked Questions

What is the IUPAC name of 2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane?
The IUPAC name of 2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane (CID 142501638) is 2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane.
What is the SMILES notation for 2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane?
The canonical SMILES for 2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane is CC.N#CC(C#N)=C1c2cc(F)c3ccccc3c2-c2c1c(F)c(F)c1c2C(=C(C#N)C#N)c2cc(F)c3ccccc3c2-1.
What is the InChIKey of 2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane?
The InChIKey is SETIPSKUYHAWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H10F4N4.C2H6/c35-23-9-21-25(15(11-39)12-40)29-30-27-19-7-3-1-5-17(19)24(36)10-22(27)26(16(13-41)14-42)31(30)33(37)34(38)32(29)28(21)20-8-4-2-6-18(20)23;1-2/h1-10H;1-2H3.
What are the key properties of 2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane?
2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane has a molecular weight of 580.54 g/mol, XLogP of 9.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(dicyanomethylidene)-10,15,16,25-tetrafluoro-28-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaenylidene]propanedinitrile;ethane is sourced from PubChem (CID 142501638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).