(2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione

C25H18Cl2O2 — CID 20704497

IUPAC(2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione
SMILESO=C1/C=C\C=C\C=C\C2=CC=CC=C(/C=C\C=C\C=C\C(=O)C(Cl)=C=C=C1Cl)C2
InChIInChI=1S/C25H18Cl2O2/c26-22-17-18-23(27)25(29)16-8-4-2-6-12-21-14-10-9-13-20(19-21)11-5-1-3-7-15-24(22)28/h1-16H,19H2/b3-1+,4-2+,11-5-,12-6+,15-7+,16-8-,23-22-
InChIKeyGPINGUGTFXSOBE-RDLZLHILSA-N
MW421.32 g/mol
LogP6.29
Rot. Bonds

About (2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione

(2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione (PubChem CID 20704497) has the molecular formula C25H18Cl2O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is (2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione.

Molecular Properties

Compound Name(2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione
PubChem CID20704497
Molecular FormulaC25H18Cl2O2
Molecular Weight421.32 g/mol
Exact Mass420.07
IUPAC Name(2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione
SMILESO=C1/C=C\C=C\C=C\C2=CC=CC=C(/C=C\C=C\C=C\C(=O)C(Cl)=C=C=C1Cl)C2
InChIInChI=1S/C25H18Cl2O2/c26-22-17-18-23(27)25(29)16-8-4-2-6-12-21-14-10-9-13-20(19-21)11-5-1-3-7-15-24(22)28/h1-16H,19H2/b3-1+,4-2+,11-5-,12-6+,15-7+,16-8-,23-22-
InChIKeyGPINGUGTFXSOBE-RDLZLHILSA-N
XLogP6.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione with MolForge

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Related Compounds

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CID 23281296
bicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene
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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione?
The IUPAC name of (2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione (CID 20704497) is (2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione.
What is the SMILES notation for (2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione?
The canonical SMILES for (2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione is O=C1/C=C\C=C\C=C\C2=CC=CC=C(/C=C\C=C\C=C\C(=O)C(Cl)=C=C=C1Cl)C2.
What is the InChIKey of (2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione?
The InChIKey is GPINGUGTFXSOBE-RDLZLHILSA-N. The full InChI is InChI=1S/C25H18Cl2O2/c26-22-17-18-23(27)25(29)16-8-4-2-6-12-21-14-10-9-13-20(19-21)11-5-1-3-7-15-24(22)28/h1-16H,19H2/b3-1+,4-2+,11-5-,12-6+,15-7+,16-8-,23-22-.
What are the key properties of (2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione?
(2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione has a molecular weight of 421.32 g/mol, XLogP of 6.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione is sourced from PubChem (CID 20704497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).