7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene

C36H20Br2 — CID 59412865

IUPAC7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene
SMILESBrc1c2ccccc2cc2c1ccc1cc(-c3cc4c(Br)c5ccccc5cc4c4ccccc34)ccc12
InChIInChI=1S/C36H20Br2/c37-35-26-9-3-1-7-21(26)18-32-25-15-13-24(17-23(25)14-16-30(32)35)31-20-34-33(29-12-6-5-11-28(29)31)19-22-8-2-4-10-27(22)36(34)38/h1-20H
InChIKeyNTRPRXWXEKGWJR-UHFFFAOYSA-N
MW612.36 g/mol
LogP11.80
Rot. Bonds1

About 7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene

7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene (PubChem CID 59412865) has the molecular formula C36H20Br2 and a molecular weight of 612.36 g/mol. Its IUPAC name is 7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene.

Molecular Properties

Compound Name7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene
PubChem CID59412865
Molecular FormulaC36H20Br2
Molecular Weight612.36 g/mol
Exact Mass609.99
IUPAC Name7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene
SMILESBrc1c2ccccc2cc2c1ccc1cc(-c3cc4c(Br)c5ccccc5cc4c4ccccc34)ccc12
InChIInChI=1S/C36H20Br2/c37-35-26-9-3-1-7-21(26)18-32-25-15-13-24(17-23(25)14-16-30(32)35)31-20-34-33(29-12-6-5-11-28(29)31)19-22-8-2-4-10-27(22)36(34)38/h1-20H
InChIKeyNTRPRXWXEKGWJR-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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Related Compounds

7-bromo-4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene
CID 123375049
2-naphthalen-2-yl-6,12-di(phenanthren-2-yl)chrysene
CID 58511683
2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501184
7-bromo-5-(7-bromobenzo[a]anthracen-6-yl)benzo[a]anthracene
CID 59412694
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
CID 89220102
CID 89220102
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]triphenylene;2-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]triphenylene;2-[3-(3-triphenylen-2-ylphenyl)phenyl]triphenylene;2-[4-(4-triphenylen-2-ylphenyl)phenyl]triphenylene
CID 159620221
CID 89220103
CID 89220103
6-naphthalen-2-yl-12-(3-naphthalen-2-ylphenyl)chrysene
CID 59399025
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
10,21-dinaphthalen-2-ylpentacyclo[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 59629389
8,24-di(phenanthren-9-yl)nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(32),2(16),3,5(10),6,8,11(34),12,14,17,19(28),20,22,24,26,29(33),30-heptadecaene;ethane
CID 143896980

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene?
The IUPAC name of 7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene (CID 59412865) is 7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene.
What is the SMILES notation for 7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene?
The canonical SMILES for 7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene is Brc1c2ccccc2cc2c1ccc1cc(-c3cc4c(Br)c5ccccc5cc4c4ccccc34)ccc12.
What is the InChIKey of 7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene?
The InChIKey is NTRPRXWXEKGWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20Br2/c37-35-26-9-3-1-7-21(26)18-32-25-15-13-24(17-23(25)14-16-30(32)35)31-20-34-33(29-12-6-5-11-28(29)31)19-22-8-2-4-10-27(22)36(34)38/h1-20H.
What are the key properties of 7-bromo-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene?
7-bromo-3-(7-bromobenzo[a]anthracen-5-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-3-(7-bromobenzo[a]anthracen-5-yl)benzo[a]anthracene is sourced from PubChem (CID 59412865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).