1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane

C33H34AlBr4Cl3O3 — CID 161230880

IUPAC1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane
SMILESBrBr.Cl[Al](Cl)Cl.O=C1CCCCc2c(Br)cccc21.O=C1CCCCc2ccc(Br)cc21.O=C1CCCCc2ccccc21
InChIInChI=1S/2C11H11BrO.C11H12O.Al.Br2.3ClH/c12-10-6-3-5-9-8(10)4-1-2-7-11(9)13;12-9-6-5-8-3-1-2-4-11(13)10(8)7-9;12-11-8-4-2-6-9-5-1-3-7-10(9)11;;1-2;;;/h3,5-6H,1-2,4,7H2;5-7H,1-4H2;1,3,5,7H,2,4,6,8H2;;;3*1H/q;;;+3;;;;/p-3
InChIKeyUYSRMVQEVWUUQH-UHFFFAOYSA-K
MW931.59 g/mol
LogP12.69
Rot. Bonds

About 1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane

1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane (PubChem CID 161230880) has the molecular formula C33H34AlBr4Cl3O3 and a molecular weight of 931.59 g/mol. Its IUPAC name is 1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane.

Molecular Properties

Compound Name1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane
PubChem CID161230880
Molecular FormulaC33H34AlBr4Cl3O3
Molecular Weight931.59 g/mol
Exact Mass925.81
IUPAC Name1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane
SMILESBrBr.Cl[Al](Cl)Cl.O=C1CCCCc2c(Br)cccc21.O=C1CCCCc2ccc(Br)cc21.O=C1CCCCc2ccccc21
InChIInChI=1S/2C11H11BrO.C11H12O.Al.Br2.3ClH/c12-10-6-3-5-9-8(10)4-1-2-7-11(9)13;12-9-6-5-8-3-1-2-4-11(13)10(8)7-9;12-11-8-4-2-6-9-5-1-3-7-10(9)11;;1-2;;;/h3,5-6H,1-2,4,7H2;5-7H,1-4H2;1,3,5,7H,2,4,6,8H2;;;3*1H/q;;;+3;;;;/p-3
InChIKeyUYSRMVQEVWUUQH-UHFFFAOYSA-K
XLogP12.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.59
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane with MolForge

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Related Compounds

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3,4,5,6-tetrahydro-2H-chrysen-1-one
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CID 158268251
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CID 145241657
7-bromo-3,4-dihydro-2H-naphthalen-1-one;13-bromo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
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4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane
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5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 69410946
3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62730603
6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 158909517

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane?
The IUPAC name of 1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane (CID 161230880) is 1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane.
What is the SMILES notation for 1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane?
The canonical SMILES for 1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane is BrBr.Cl[Al](Cl)Cl.O=C1CCCCc2c(Br)cccc21.O=C1CCCCc2ccc(Br)cc21.O=C1CCCCc2ccccc21.
What is the InChIKey of 1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane?
The InChIKey is UYSRMVQEVWUUQH-UHFFFAOYSA-K. The full InChI is InChI=1S/2C11H11BrO.C11H12O.Al.Br2.3ClH/c12-10-6-3-5-9-8(10)4-1-2-7-11(9)13;12-9-6-5-8-3-1-2-4-11(13)10(8)7-9;12-11-8-4-2-6-9-5-1-3-7-10(9)11;;1-2;;;/h3,5-6H,1-2,4,7H2;5-7H,1-4H2;1,3,5,7H,2,4,6,8H2;;;3*1H/q;;;+3;;;;/p-3.
What are the key properties of 1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane?
1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane has a molecular weight of 931.59 g/mol, XLogP of 12.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;molecular bromine;6,7,8,9-tetrahydrobenzo[7]annulen-5-one;trichloroalumane is sourced from PubChem (CID 161230880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).