13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene

C20H14Br2O — CID 154926346

IUPAC13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene
SMILESBrC1(Br)C2Cc3c(ccc4ccccc34)OC21c1ccccc1
InChIInChI=1S/C20H14Br2O/c21-20(22)18-12-16-15-9-5-4-6-13(15)10-11-17(16)23-19(18,20)14-7-2-1-3-8-14/h1-11,18H,12H2
InChIKeyIYQQLAWUTYGDFY-UHFFFAOYSA-N
MW430.14 g/mol
LogP5.79
Rot. Bonds1

About 13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene

13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene (PubChem CID 154926346) has the molecular formula C20H14Br2O and a molecular weight of 430.14 g/mol. Its IUPAC name is 13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene.

Molecular Properties

Compound Name13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene
PubChem CID154926346
Molecular FormulaC20H14Br2O
Molecular Weight430.14 g/mol
Exact Mass427.94
IUPAC Name13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene
SMILESBrC1(Br)C2Cc3c(ccc4ccccc34)OC21c1ccccc1
InChIInChI=1S/C20H14Br2O/c21-20(22)18-12-16-15-9-5-4-6-13(15)10-11-17(16)23-19(18,20)14-7-2-1-3-8-14/h1-11,18H,12H2
InChIKeyIYQQLAWUTYGDFY-UHFFFAOYSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.14
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

13,13-dibromo-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene
CID 154926383
13,13-dichloro-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene
CID 154926374
2-benzyl-1,2-dihydrobenzo[e][1]benzofuran
CID 13432982
(4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
CID 162647542
2-benzoyl-1,2-dihydrobenzo[f]chromen-3-one;ethane
CID 123143178
(1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene
CID 102127654
3-methyl-3-phenylbenzo[f]chromene
CID 10849806
1,2-dihydrobenzo[e][1]benzofuran;hydrate
CID 118007569
2-bromo-2,3-dihydro-1H-cyclopenta[a]naphthalene
CID 130219629
(2R)-1,2-dihydrobenzo[e][1]benzofuran-2-carbohydrazide
CID 6933934
1-(1,2-dihydrobenzo[e][1]benzofuran-2-ylmethyl)-4-phenyltriazole
CID 44818765
(2R)-2-hydroxy-2-phenylbenzo[e][1]benzofuran-1-one
CID 139042115

Frequently Asked Questions

What is the IUPAC name of 13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene?
The IUPAC name of 13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene (CID 154926346) is 13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene.
What is the SMILES notation for 13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene?
The canonical SMILES for 13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene is BrC1(Br)C2Cc3c(ccc4ccccc34)OC21c1ccccc1.
What is the InChIKey of 13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene?
The InChIKey is IYQQLAWUTYGDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2O/c21-20(22)18-12-16-15-9-5-4-6-13(15)10-11-17(16)23-19(18,20)14-7-2-1-3-8-14/h1-11,18H,12H2.
What are the key properties of 13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene?
13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene has a molecular weight of 430.14 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dibromo-12-phenyl-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene is sourced from PubChem (CID 154926346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).