10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

C22H12Br2 — CID 89308355

IUPAC10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
SMILESBrc1ccc2c(c1)c1ccccc1c1cc(Br)c3ccccc3c21
InChIInChI=1S/C22H12Br2/c23-13-9-10-18-19(11-13)14-5-1-2-6-15(14)20-12-21(24)16-7-3-4-8-17(16)22(18)20/h1-12H
InChIKeyKGSNKRWZVJZEHA-UHFFFAOYSA-N
MW436.15 g/mol
LogP7.82
Rot. Bonds

About 10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (PubChem CID 89308355) has the molecular formula C22H12Br2 and a molecular weight of 436.15 g/mol. Its IUPAC name is 10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.

Molecular Properties

Compound Name10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
PubChem CID89308355
Molecular FormulaC22H12Br2
Molecular Weight436.15 g/mol
Exact Mass433.93
IUPAC Name10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
SMILESBrc1ccc2c(c1)c1ccccc1c1cc(Br)c3ccccc3c21
InChIInChI=1S/C22H12Br2/c23-13-9-10-18-19(11-13)14-5-1-2-6-15(14)20-12-21(24)16-7-3-4-8-17(16)22(18)20/h1-12H
InChIKeyKGSNKRWZVJZEHA-UHFFFAOYSA-N
XLogP7.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.15
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The IUPAC name of 10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (CID 89308355) is 10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.
What is the SMILES notation for 10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The canonical SMILES for 10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is Brc1ccc2c(c1)c1ccccc1c1cc(Br)c3ccccc3c21.
What is the InChIKey of 10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The InChIKey is KGSNKRWZVJZEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br2/c23-13-9-10-18-19(11-13)14-5-1-2-6-15(14)20-12-21(24)16-7-3-4-8-17(16)22(18)20/h1-12H.
What are the key properties of 10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene has a molecular weight of 436.15 g/mol, XLogP of 7.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is sourced from PubChem (CID 89308355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).