5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione

C20H14Br2O2 — CID 130399684

IUPAC5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione
SMILESO=C1CC23CC(=O)CC2(C1)c1ccc(Br)cc1-c1cc(Br)ccc13
InChIInChI=1S/C20H14Br2O2/c21-11-1-3-17-15(5-11)16-6-12(22)2-4-18(16)20-9-13(23)7-19(17,20)8-14(24)10-20/h1-6H,7-10H2
InChIKeyDKNWMBFRHMHPDN-UHFFFAOYSA-N
MW446.14 g/mol
LogP5.09
Rot. Bonds

About 5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione

5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione (PubChem CID 130399684) has the molecular formula C20H14Br2O2 and a molecular weight of 446.14 g/mol. Its IUPAC name is 5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione.

Molecular Properties

Compound Name5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione
PubChem CID130399684
Molecular FormulaC20H14Br2O2
Molecular Weight446.14 g/mol
Exact Mass443.94
IUPAC Name5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione
SMILESO=C1CC23CC(=O)CC2(C1)c1ccc(Br)cc1-c1cc(Br)ccc13
InChIInChI=1S/C20H14Br2O2/c21-11-1-3-17-15(5-11)16-6-12(22)2-4-18(16)20-9-13(23)7-19(17,20)8-14(24)10-20/h1-6H,7-10H2
InChIKeyDKNWMBFRHMHPDN-UHFFFAOYSA-N
XLogP5.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.14
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione?
The IUPAC name of 5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione (CID 130399684) is 5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione.
What is the SMILES notation for 5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione?
The canonical SMILES for 5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione is O=C1CC23CC(=O)CC2(C1)c1ccc(Br)cc1-c1cc(Br)ccc13.
What is the InChIKey of 5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione?
The InChIKey is DKNWMBFRHMHPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2O2/c21-11-1-3-17-15(5-11)16-6-12(22)2-4-18(16)20-9-13(23)7-19(17,20)8-14(24)10-20/h1-6H,7-10H2.
What are the key properties of 5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione?
5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione has a molecular weight of 446.14 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione is sourced from PubChem (CID 130399684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).