1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene

C34H50Br2O2 — CID 87315909

IUPAC1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene
SMILESCC(C)CCCC(C)CCOc1cccc(C(Br)=C(Br)c2cccc(OCCC(C)CCCC(C)C)c2)c1
InChIInChI=1S/C34H50Br2O2/c1-25(2)11-7-13-27(5)19-21-37-31-17-9-15-29(23-31)33(35)34(36)30-16-10-18-32(24-30)38-22-20-28(6)14-8-12-26(3)4/h9-10,15-18,23-28H,7-8,11-14,19-22H2,1-6H3
InChIKeyCRNGRRUNRKFEQT-UHFFFAOYSA-N
MW650.58 g/mol
LogP11.76
Rot. Bonds18

About 1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene

1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene (PubChem CID 87315909) has the molecular formula C34H50Br2O2 and a molecular weight of 650.58 g/mol. Its IUPAC name is 1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene.

Molecular Properties

Compound Name1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene
PubChem CID87315909
Molecular FormulaC34H50Br2O2
Molecular Weight650.58 g/mol
Exact Mass648.22
IUPAC Name1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene
SMILESCC(C)CCCC(C)CCOc1cccc(C(Br)=C(Br)c2cccc(OCCC(C)CCCC(C)C)c2)c1
InChIInChI=1S/C34H50Br2O2/c1-25(2)11-7-13-27(5)19-21-37-31-17-9-15-29(23-31)33(35)34(36)30-16-10-18-32(24-30)38-22-20-28(6)14-8-12-26(3)4/h9-10,15-18,23-28H,7-8,11-14,19-22H2,1-6H3
InChIKeyCRNGRRUNRKFEQT-UHFFFAOYSA-N
XLogP11.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.58
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,7-dimethyloctoxy)-3-(1-phenylethenyl)benzene
CID 54179192
1-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)benzene
CID 141321330
1-(3,7-dimethyloctoxy)-3-(4-methoxyphenyl)benzene
CID 141001120
[2,4-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methanol
CID 56940895
1,4-bis(bromomethyl)-2-[3-(3,7-dimethyloctoxy)phenoxy]benzene
CID 101223776
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
1-(2,7-dimethyloctoxy)-3-(1-methoxyethenyl)benzene
CID 54347923
4-methyl-1-[3-(3,7,11,15-tetramethylhexadecoxy)phenyl]pyrazolidin-3-one
CID 23393099
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
[2-chloro-5-(3,7,11,15-tetramethylhexadecoxy)phenyl]-phenylmethanol
CID 141321336
N-(3,5-dimethylphenyl)-3-(3-methylbutoxy)benzamide
CID 4981665
2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenol
CID 15486872

Frequently Asked Questions

What is the IUPAC name of 1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene?
The IUPAC name of 1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene (CID 87315909) is 1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene.
What is the SMILES notation for 1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene?
The canonical SMILES for 1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene is CC(C)CCCC(C)CCOc1cccc(C(Br)=C(Br)c2cccc(OCCC(C)CCCC(C)C)c2)c1.
What is the InChIKey of 1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene?
The InChIKey is CRNGRRUNRKFEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50Br2O2/c1-25(2)11-7-13-27(5)19-21-37-31-17-9-15-29(23-31)33(35)34(36)30-16-10-18-32(24-30)38-22-20-28(6)14-8-12-26(3)4/h9-10,15-18,23-28H,7-8,11-14,19-22H2,1-6H3.
What are the key properties of 1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene?
1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene has a molecular weight of 650.58 g/mol, XLogP of 11.76, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-dibromo-2-[3-(3,7-dimethyloctoxy)phenyl]ethenyl]-3-(3,7-dimethyloctoxy)benzene is sourced from PubChem (CID 87315909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).