2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene

C20H6Br4 — CID 11353569

IUPAC2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene
SMILESBrc1c(Br)c2ccc3c(Br)c(Br)c4ccc5ccc1c1c5c4c3c21
InChIInChI=1S/C20H6Br4/c21-17-8-3-1-7-2-4-9-14-12(7)13(8)15-10(19(17)23)5-6-11(16(14)15)20(24)18(9)22/h1-6H
InChIKeyJVEIPQFAWPVLAN-UHFFFAOYSA-N
MW565.88 g/mol
LogP8.82
Rot. Bonds

About 2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene

2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene (PubChem CID 11353569) has the molecular formula C20H6Br4 and a molecular weight of 565.88 g/mol. Its IUPAC name is 2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene.

Molecular Properties

Compound Name2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene
PubChem CID11353569
Molecular FormulaC20H6Br4
Molecular Weight565.88 g/mol
Exact Mass561.72
IUPAC Name2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene
SMILESBrc1c(Br)c2ccc3c(Br)c(Br)c4ccc5ccc1c1c5c4c3c21
InChIInChI=1S/C20H6Br4/c21-17-8-3-1-7-2-4-9-14-12(7)13(8)15-10(19(17)23)5-6-11(16(14)15)20(24)18(9)22/h1-6H
InChIKeyJVEIPQFAWPVLAN-UHFFFAOYSA-N
XLogP8.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.88
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene?
The IUPAC name of 2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene (CID 11353569) is 2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene.
What is the SMILES notation for 2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene?
The canonical SMILES for 2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene is Brc1c(Br)c2ccc3c(Br)c(Br)c4ccc5ccc1c1c5c4c3c21.
What is the InChIKey of 2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene?
The InChIKey is JVEIPQFAWPVLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6Br4/c21-17-8-3-1-7-2-4-9-14-12(7)13(8)15-10(19(17)23)5-6-11(16(14)15)20(24)18(9)22/h1-6H.
What are the key properties of 2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene?
2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene has a molecular weight of 565.88 g/mol, XLogP of 8.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene is sourced from PubChem (CID 11353569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).