6,13-dibromo-5,14-dihydropentacene

C22H14Br2 — CID 102219532

IUPAC6,13-dibromo-5,14-dihydropentacene
SMILESBrc1c2c(c(Br)c3cc4ccccc4cc13)Cc1ccccc1C2
InChIInChI=1S/C22H14Br2/c23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21/h1-10H,11-12H2
InChIKeySTJSOIPKHIKBBC-UHFFFAOYSA-N
MW438.16 g/mol
LogP7.01
Rot. Bonds

About 6,13-dibromo-5,14-dihydropentacene

6,13-dibromo-5,14-dihydropentacene (PubChem CID 102219532) has the molecular formula C22H14Br2 and a molecular weight of 438.16 g/mol. Its IUPAC name is 6,13-dibromo-5,14-dihydropentacene.

Molecular Properties

Compound Name6,13-dibromo-5,14-dihydropentacene
PubChem CID102219532
Molecular FormulaC22H14Br2
Molecular Weight438.16 g/mol
Exact Mass435.95
IUPAC Name6,13-dibromo-5,14-dihydropentacene
SMILESBrc1c2c(c(Br)c3cc4ccccc4cc13)Cc1ccccc1C2
InChIInChI=1S/C22H14Br2/c23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21/h1-10H,11-12H2
InChIKeySTJSOIPKHIKBBC-UHFFFAOYSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.16
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 59787236
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CID 139940246
6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene
CID 159991123
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CID 134960802
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CID 21087833
5,8,13,14-tetrahydropentaphene
CID 161368209
1,2-bis(9H-fluoren-1-yl)anthracene
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5-(3-bromophenyl)-11H-indeno[1,2-c]isoquinoline
CID 129088173
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CID 151119003
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CID 144907572
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CID 71321539

Frequently Asked Questions

What is the IUPAC name of 6,13-dibromo-5,14-dihydropentacene?
The IUPAC name of 6,13-dibromo-5,14-dihydropentacene (CID 102219532) is 6,13-dibromo-5,14-dihydropentacene.
What is the SMILES notation for 6,13-dibromo-5,14-dihydropentacene?
The canonical SMILES for 6,13-dibromo-5,14-dihydropentacene is Brc1c2c(c(Br)c3cc4ccccc4cc13)Cc1ccccc1C2.
What is the InChIKey of 6,13-dibromo-5,14-dihydropentacene?
The InChIKey is STJSOIPKHIKBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2/c23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21/h1-10H,11-12H2.
What are the key properties of 6,13-dibromo-5,14-dihydropentacene?
6,13-dibromo-5,14-dihydropentacene has a molecular weight of 438.16 g/mol, XLogP of 7.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-dibromo-5,14-dihydropentacene is sourced from PubChem (CID 102219532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).