4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene

C20H18Br2 — CID 22278002

IUPAC4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
SMILESBrc1ccc2c(c1)C13CCCC1(CCC3)c1cc(Br)ccc1-2
InChIInChI=1S/C20H18Br2/c21-13-3-5-15-16-6-4-14(22)12-18(16)20-8-1-7-19(20,9-2-10-20)17(15)11-13/h3-6,11-12H,1-2,7-10H2
InChIKeyUYHIVVGILXXBNY-UHFFFAOYSA-N
MW418.17 g/mol
LogP6.74
Rot. Bonds

About 4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene

4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene (PubChem CID 22278002) has the molecular formula C20H18Br2 and a molecular weight of 418.17 g/mol. Its IUPAC name is 4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene.

Molecular Properties

Compound Name4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
PubChem CID22278002
Molecular FormulaC20H18Br2
Molecular Weight418.17 g/mol
Exact Mass415.98
IUPAC Name4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene
SMILESBrc1ccc2c(c1)C13CCCC1(CCC3)c1cc(Br)ccc1-2
InChIInChI=1S/C20H18Br2/c21-13-3-5-15-16-6-4-14(22)12-18(16)20-8-1-7-19(20,9-2-10-20)17(15)11-13/h3-6,11-12H,1-2,7-10H2
InChIKeyUYHIVVGILXXBNY-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.17
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?
The IUPAC name of 4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene (CID 22278002) is 4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene.
What is the SMILES notation for 4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?
The canonical SMILES for 4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene is Brc1ccc2c(c1)C13CCCC1(CCC3)c1cc(Br)ccc1-2.
What is the InChIKey of 4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?
The InChIKey is UYHIVVGILXXBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2/c21-13-3-5-15-16-6-4-14(22)12-18(16)20-8-1-7-19(20,9-2-10-20)17(15)11-13/h3-6,11-12H,1-2,7-10H2.
What are the key properties of 4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene?
4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene has a molecular weight of 418.17 g/mol, XLogP of 6.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibromopentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene is sourced from PubChem (CID 22278002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).