(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

C31H13F4NO — CID 154936776

IUPAC(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
SMILESC/C(C#N)=C1/c2cc(F)c3ccccc3c2-c2c3c(c(F)c(F)c21)-c1c(cc(F)c2ccccc12)C3=O
InChIInChI=1S/C31H13F4NO/c1-13(12-36)22-18-10-20(32)14-6-2-4-8-16(14)23(18)25-26(22)29(34)30(35)27-24-17-9-5-3-7-15(17)21(33)11-19(24)31(37)28(25)27/h2-11H,1H3/b22-13+
InChIKeyQNHJSYQPQUUFHW-LPYMAVHISA-N
MW491.44 g/mol
LogP8.09
Rot. Bonds

About (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

(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 (PubChem CID 154936776) has the molecular formula C31H13F4NO and a molecular weight of 491.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154936776
Molecular FormulaC31H13F4NO
Molecular Weight491.44 g/mol
Exact Mass491.09
IUPAC Name(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
SMILESC/C(C#N)=C1/c2cc(F)c3ccccc3c2-c2c3c(c(F)c(F)c21)-c1c(cc(F)c2ccccc12)C3=O
InChIInChI=1S/C31H13F4NO/c1-13(12-36)22-18-10-20(32)14-6-2-4-8-16(14)23(18)25-26(22)29(34)30(35)27-24-17-9-5-3-7-15(17)21(33)11-19(24)31(37)28(25)27/h2-11H,1H3/b22-13+
InChIKeyQNHJSYQPQUUFHW-LPYMAVHISA-N
XLogP8.09
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (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 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;ethane
CID 142501638
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
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
(2E)-2-[(15Z)-15-(1-cyanoethylidene)-6,18-difluoro-9-hexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16(21),17,19,23-undecaenylidene]-3-oxopropanenitrile
CID 88884306
2-(2,4-difluoro-1,3-dimethoxyfluoren-9-ylidene)propanedinitrile
CID 23736483
2-[2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-4,6,7-trifluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 174300189
9-(2,4-difluorophenyl)-1,2,3,4-tetrafluoro-10-(2,3,4,5,6-pentafluorophenyl)anthracene
CID 87457689
5-fluoro-6-methoxybenzo[a]anthracene-7,12-dione
CID 102401480
(2E)-2-[(6Z)-6-(1-cyanoethylidene)-1,5-difluoronaphthalen-2-ylidene]propanenitrile
CID 58058859
5-iodobenzo[c]fluoren-7-one
CID 71153517
1,4-difluoro-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene
CID 87428689
1,4-difluoro-9-(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)anthracene
CID 87457826

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(C#N)=C1/c2cc(F)c3ccccc3c2-c2c3c(c(F)c(F)c21)-c1c(cc(F)c2ccccc12)C3=O.
What is the InChIKey of (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?
The InChIKey is QNHJSYQPQUUFHW-LPYMAVHISA-N. The full InChI is InChI=1S/C31H13F4NO/c1-13(12-36)22-18-10-20(32)14-6-2-4-8-16(14)23(18)25-26(22)29(34)30(35)27-24-17-9-5-3-7-15(17)21(33)11-19(24)31(37)28(25)27/h2-11H,1H3/b22-13+.
What are the key properties of (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?
(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 has a molecular weight of 491.44 g/mol, XLogP of 8.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154936776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).