benzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene)

C55H60Br18 — CID 160977987

IUPACbenzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene)
SMILESCC.CC.CC.CCc1c(Br)c(Br)c(Br)c(Br)c1Br.CCc1c(Br)c(Br)c(Br)c(Br)c1Br.CCc1c(Br)c(Br)c(CC)c(Br)c1Br.CCc1c(Br)c(Br)c(CC)c(Br)c1Br.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.2C10H10Br4.2C8H5Br5.3C2H6/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-3-5-7(11)9(13)6(4-2)10(14)8(5)12;2*1-2-3-4(9)6(11)8(13)7(12)5(3)10;3*1-2/h1-10H,11H2;2*3-4H2,1-2H3;2*2H2,1H3;3*1-2H3
InChIKeySZCZSIVSEJPWPA-UHFFFAOYSA-N
MW2159.36 g/mol
LogP30.20
Rot. Bonds8

About benzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene)

benzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene) (PubChem CID 160977987) has the molecular formula C55H60Br18 and a molecular weight of 2159.36 g/mol. Its IUPAC name is benzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene).

Molecular Properties

Compound Namebenzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene)
PubChem CID160977987
Molecular FormulaC55H60Br18
Molecular Weight2159.36 g/mol
Exact Mass2141.00
IUPAC Namebenzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene)
SMILESCC.CC.CC.CCc1c(Br)c(Br)c(Br)c(Br)c1Br.CCc1c(Br)c(Br)c(Br)c(Br)c1Br.CCc1c(Br)c(Br)c(CC)c(Br)c1Br.CCc1c(Br)c(Br)c(CC)c(Br)c1Br.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.2C10H10Br4.2C8H5Br5.3C2H6/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-3-5-7(11)9(13)6(4-2)10(14)8(5)12;2*1-2-3-4(9)6(11)8(13)7(12)5(3)10;3*1-2/h1-10H,11H2;2*3-4H2,1-2H3;2*2H2,1H3;3*1-2H3
InChIKeySZCZSIVSEJPWPA-UHFFFAOYSA-N
XLogP30.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002159.36
LogP ≤ 530.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene)?
The IUPAC name of benzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene) (CID 160977987) is benzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene).
What is the SMILES notation for benzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene)?
The canonical SMILES for benzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene) is CC.CC.CC.CCc1c(Br)c(Br)c(Br)c(Br)c1Br.CCc1c(Br)c(Br)c(Br)c(Br)c1Br.CCc1c(Br)c(Br)c(CC)c(Br)c1Br.CCc1c(Br)c(Br)c(CC)c(Br)c1Br.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene)?
The InChIKey is SZCZSIVSEJPWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.2C10H10Br4.2C8H5Br5.3C2H6/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-3-5-7(11)9(13)6(4-2)10(14)8(5)12;2*1-2-3-4(9)6(11)8(13)7(12)5(3)10;3*1-2/h1-10H,11H2;2*3-4H2,1-2H3;2*2H2,1H3;3*1-2H3.
What are the key properties of benzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene)?
benzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene) has a molecular weight of 2159.36 g/mol, XLogP of 30.20, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;ethane;bis(1,2,3,4,5-pentabromo-6-ethylbenzene);bis(1,2,4,5-tetrabromo-3,6-diethylbenzene) is sourced from PubChem (CID 160977987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).