1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene

C16H11Br7 — CID 87753356

IUPAC1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene
SMILESCc1c(Br)cc(CCc2c(Br)c(Br)c(C)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C16H11Br7/c1-6-10(17)5-8(14(21)11(6)18)3-4-9-15(22)12(19)7(2)13(20)16(9)23/h5H,3-4H2,1-2H3
InChIKeyMVPMTFGLRPMQLT-UHFFFAOYSA-N
MW762.59 g/mol
LogP9.43
Rot. Bonds3

About 1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene

1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene (PubChem CID 87753356) has the molecular formula C16H11Br7 and a molecular weight of 762.59 g/mol. Its IUPAC name is 1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene
PubChem CID87753356
Molecular FormulaC16H11Br7
Molecular Weight762.59 g/mol
Exact Mass755.51
IUPAC Name1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene
SMILESCc1c(Br)cc(CCc2c(Br)c(Br)c(C)c(Br)c2Br)c(Br)c1Br
InChIInChI=1S/C16H11Br7/c1-6-10(17)5-8(14(21)11(6)18)3-4-9-15(22)12(19)7(2)13(20)16(9)23/h5H,3-4H2,1-2H3
InChIKeyMVPMTFGLRPMQLT-UHFFFAOYSA-N
XLogP9.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.59
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene?
The IUPAC name of 1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene (CID 87753356) is 1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene.
What is the SMILES notation for 1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene?
The canonical SMILES for 1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene is Cc1c(Br)cc(CCc2c(Br)c(Br)c(C)c(Br)c2Br)c(Br)c1Br.
What is the InChIKey of 1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene?
The InChIKey is MVPMTFGLRPMQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br7/c1-6-10(17)5-8(14(21)11(6)18)3-4-9-15(22)12(19)7(2)13(20)16(9)23/h5H,3-4H2,1-2H3.
What are the key properties of 1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene?
1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene has a molecular weight of 762.59 g/mol, XLogP of 9.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrabromo-3-methyl-6-[2-(2,3,5-tribromo-4-methylphenyl)ethyl]benzene is sourced from PubChem (CID 87753356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).