(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

C30H14F2N2O — CID 88884306

IUPAC(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
SMILESC/C(C#N)=C1\c2cc(F)ccc2-c2ccc3c4c(ccc3c21)/C(=C(\C#N)C=O)c1cc(F)ccc1-4
InChIInChI=1S/C30H14F2N2O/c1-15(12-33)27-25-10-17(31)2-4-19(25)20-6-7-21-22(30(20)27)8-9-24-28(16(13-34)14-35)26-11-18(32)3-5-23(26)29(21)24/h2-11,14H,1H3/b27-15-,28-16-
InChIKeyNJXDSDFQNSXRGJ-USYBVIFISA-N
MW456.45 g/mol
LogP6.95
Rot. Bonds1

About (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

(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 (PubChem CID 88884306) has the molecular formula C30H14F2N2O and a molecular weight of 456.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88884306
Molecular FormulaC30H14F2N2O
Molecular Weight456.45 g/mol
Exact Mass456.11
IUPAC Name(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
SMILESC/C(C#N)=C1\c2cc(F)ccc2-c2ccc3c4c(ccc3c21)/C(=C(\C#N)C=O)c1cc(F)ccc1-4
InChIInChI=1S/C30H14F2N2O/c1-15(12-33)27-25-10-17(31)2-4-19(25)20-6-7-21-22(30(20)27)8-9-24-28(16(13-34)14-35)26-11-18(32)3-5-23(26)29(21)24/h2-11,14H,1H3/b27-15-,28-16-
InChIKeyNJXDSDFQNSXRGJ-USYBVIFISA-N
XLogP6.95
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(C#N)=C1\c2cc(F)ccc2-c2ccc3c4c(ccc3c21)/C(=C(\C#N)C=O)c1cc(F)ccc1-4.
What is the InChIKey of (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?
The InChIKey is NJXDSDFQNSXRGJ-USYBVIFISA-N. The full InChI is InChI=1S/C30H14F2N2O/c1-15(12-33)27-25-10-17(31)2-4-19(25)20-6-7-21-22(30(20)27)8-9-24-28(16(13-34)14-35)26-11-18(32)3-5-23(26)29(21)24/h2-11,14H,1H3/b27-15-,28-16-.
What are the key properties of (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?
(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 has a molecular weight of 456.45 g/mol, XLogP of 6.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88884306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).