2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one

C34H16Br2O2S — CID 154132506

IUPAC2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one
SMILESO=C1c2ccccc2-c2c(Sc3c(Br)cc4cccc5c4c3-c3ccccc3C5=O)c(Br)cc3cccc1c23
InChIInChI=1S/C34H16Br2O2S/c35-25-15-17-7-5-13-23-27(17)29(19-9-1-3-11-21(19)31(23)37)33(25)39-34-26(36)16-18-8-6-14-24-28(18)30(34)20-10-2-4-12-22(20)32(24)38/h1-16H
InChIKeyMMPRIMLSSMSOHQ-UHFFFAOYSA-N
MW648.38 g/mol
LogP10.09
Rot. Bonds2

About 2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one

2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one (PubChem CID 154132506) has the molecular formula C34H16Br2O2S and a molecular weight of 648.38 g/mol. Its IUPAC name is 2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one.

Molecular Properties

Compound Name2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one
PubChem CID154132506
Molecular FormulaC34H16Br2O2S
Molecular Weight648.38 g/mol
Exact Mass645.92
IUPAC Name2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one
SMILESO=C1c2ccccc2-c2c(Sc3c(Br)cc4cccc5c4c3-c3ccccc3C5=O)c(Br)cc3cccc1c23
InChIInChI=1S/C34H16Br2O2S/c35-25-15-17-7-5-13-23-27(17)29(19-9-1-3-11-21(19)31(23)37)33(25)39-34-26(36)16-18-8-6-14-24-28(18)30(34)20-10-2-4-12-22(20)32(24)38/h1-16H
InChIKeyMMPRIMLSSMSOHQ-UHFFFAOYSA-N
XLogP10.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.38
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one with MolForge

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Related Compounds

2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid
CID 154092987
1,2-dichlorobenzo[b]phenalen-7-one
CID 20841807
2-chloro-1-hydroxybenzo[b]phenalen-7-one
CID 139691775
1-phenylbenzo[b]phenalen-7-one
CID 12547034
1-(7-oxobenzo[a]phenalen-1-yl)selanylbenzo[b]phenalen-7-one
CID 154105159
anthracene-9,10-dione;benzo[a]phenalen-7-one
CID 157197753
1,2-dibromophenaleno[2,3-b]pyridin-7-one
CID 151541746
15-bromopentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14(19),15,17-decaene
CID 87763316
1-aminooxybenzo[b]phenalen-7-one
CID 163979497
2-hydroxybenzo[b]phenalen-7-one
CID 11242034
2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one
CID 163770722
benzo[a]phenalen-7-one;ethane
CID 90765972

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one?
The IUPAC name of 2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one (CID 154132506) is 2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one.
What is the SMILES notation for 2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one?
The canonical SMILES for 2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one is O=C1c2ccccc2-c2c(Sc3c(Br)cc4cccc5c4c3-c3ccccc3C5=O)c(Br)cc3cccc1c23.
What is the InChIKey of 2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one?
The InChIKey is MMPRIMLSSMSOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16Br2O2S/c35-25-15-17-7-5-13-23-27(17)29(19-9-1-3-11-21(19)31(23)37)33(25)39-34-26(36)16-18-8-6-14-24-28(18)30(34)20-10-2-4-12-22(20)32(24)38/h1-16H.
What are the key properties of 2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one?
2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one has a molecular weight of 648.38 g/mol, XLogP of 10.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one is sourced from PubChem (CID 154132506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).