1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene

C25H19Br5O3 — CID 141245082

IUPAC1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene
SMILESCOc1cc(C=Cc2ccc(C=Cc3c(Br)c(Br)c(Br)c(Br)c3Br)cc2)cc(OC)c1OC
InChIInChI=1S/C25H19Br5O3/c1-31-18-12-16(13-19(32-2)25(18)33-3)9-8-14-4-6-15(7-5-14)10-11-17-20(26)22(28)24(30)23(29)21(17)27/h4-13H,1-3H3
InChIKeySKJJEVKZTXACDX-UHFFFAOYSA-N
MW766.94 g/mol
LogP9.87
Rot. Bonds7

About 1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene

1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene (PubChem CID 141245082) has the molecular formula C25H19Br5O3 and a molecular weight of 766.94 g/mol. Its IUPAC name is 1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene
PubChem CID141245082
Molecular FormulaC25H19Br5O3
Molecular Weight766.94 g/mol
Exact Mass761.73
IUPAC Name1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene
SMILESCOc1cc(C=Cc2ccc(C=Cc3c(Br)c(Br)c(Br)c(Br)c3Br)cc2)cc(OC)c1OC
InChIInChI=1S/C25H19Br5O3/c1-31-18-12-16(13-19(32-2)25(18)33-3)9-8-14-4-6-15(7-5-14)10-11-17-20(26)22(28)24(30)23(29)21(17)27/h4-13H,1-3H3
InChIKeySKJJEVKZTXACDX-UHFFFAOYSA-N
XLogP9.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.94
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethoxy-5-[4-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]phenyl]benzene
CID 155816049
5-[(E)-2-(4-ethenylphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 59348795
5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 102253112
2,4-dibromo-1,5-dimethoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 59502123
1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 6296346
N,N-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 54188943
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 53415045
5-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460440
5-[(Z)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 137454170
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 19688317
4-[2-(3,5-dimethoxyphenyl)ethenyl]-N-[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-N-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]aniline
CID 77387181

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene (CID 141245082) is 1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene is COc1cc(C=Cc2ccc(C=Cc3c(Br)c(Br)c(Br)c(Br)c3Br)cc2)cc(OC)c1OC.
What is the InChIKey of 1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene?
The InChIKey is SKJJEVKZTXACDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Br5O3/c1-31-18-12-16(13-19(32-2)25(18)33-3)9-8-14-4-6-15(7-5-14)10-11-17-20(26)22(28)24(30)23(29)21(17)27/h4-13H,1-3H3.
What are the key properties of 1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene?
1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene has a molecular weight of 766.94 g/mol, XLogP of 9.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene is sourced from PubChem (CID 141245082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).