7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene

C36H20Br2 — CID 59412694

IUPAC7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene
SMILESBrc1c2ccccc2cc2c1cc(-c1cc3ccccc3c3cc4ccccc4c(Br)c13)c1ccccc12
InChIInChI=1S/C36H20Br2/c37-35-25-13-5-2-10-22(25)17-29-27-15-7-8-16-28(27)30(20-33(29)35)32-18-21-9-1-4-12-24(21)31-19-23-11-3-6-14-26(23)36(38)34(31)32/h1-20H
InChIKeyYQRUQKLLJAPARX-UHFFFAOYSA-N
MW612.36 g/mol
LogP11.80
Rot. Bonds1

About 7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene

7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene (PubChem CID 59412694) has the molecular formula C36H20Br2 and a molecular weight of 612.36 g/mol. Its IUPAC name is 7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene.

Molecular Properties

Compound Name7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene
PubChem CID59412694
Molecular FormulaC36H20Br2
Molecular Weight612.36 g/mol
Exact Mass609.99
IUPAC Name7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene
SMILESBrc1c2ccccc2cc2c1cc(-c1cc3ccccc3c3cc4ccccc4c(Br)c13)c1ccccc12
InChIInChI=1S/C36H20Br2/c37-35-25-13-5-2-10-22(25)17-29-27-15-7-8-16-28(27)30(20-33(29)35)32-18-21-9-1-4-12-24(21)31-19-23-11-3-6-14-26(23)36(38)34(31)32/h1-20H
InChIKeyYQRUQKLLJAPARX-UHFFFAOYSA-N
XLogP11.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.36
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene?
The IUPAC name of 7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene (CID 59412694) is 7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene.
What is the SMILES notation for 7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene?
The canonical SMILES for 7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene is Brc1c2ccccc2cc2c1cc(-c1cc3ccccc3c3cc4ccccc4c(Br)c13)c1ccccc12.
What is the InChIKey of 7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene?
The InChIKey is YQRUQKLLJAPARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20Br2/c37-35-25-13-5-2-10-22(25)17-29-27-15-7-8-16-28(27)30(20-33(29)35)32-18-21-9-1-4-12-24(21)31-19-23-11-3-6-14-26(23)36(38)34(31)32/h1-20H.
What are the key properties of 7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene?
7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene has a molecular weight of 612.36 g/mol, XLogP of 11.80, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene is sourced from PubChem (CID 59412694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).