1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene

C40H50Br2 — CID 87326853

IUPAC1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene
SMILESCC(C)(C)c1cc(/C=C/c2cc(C=C(Br)Br)cc(/C=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H50Br2/c1-37(2,3)32-20-29(21-33(25-32)38(4,5)6)15-13-27-17-28(19-31(18-27)24-36(41)42)14-16-30-22-34(39(7,8)9)26-35(23-30)40(10,11)12/h13-26H,1-12H3/b15-13+,16-14+
InChIKeyNKIGODDIBWINDI-WXUKJITCSA-N
MW690.65 g/mol
LogP13.31
Rot. Bonds5

About 1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene

1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene (PubChem CID 87326853) has the molecular formula C40H50Br2 and a molecular weight of 690.65 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene
PubChem CID87326853
Molecular FormulaC40H50Br2
Molecular Weight690.65 g/mol
Exact Mass688.23
IUPAC Name1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene
SMILESCC(C)(C)c1cc(/C=C/c2cc(C=C(Br)Br)cc(/C=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H50Br2/c1-37(2,3)32-20-29(21-33(25-32)38(4,5)6)15-13-27-17-28(19-31(18-27)24-36(41)42)14-16-30-22-34(39(7,8)9)26-35(23-30)40(10,11)12/h13-26H,1-12H3/b15-13+,16-14+
InChIKeyNKIGODDIBWINDI-WXUKJITCSA-N
XLogP13.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.65
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene?
The IUPAC name of 1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene (CID 87326853) is 1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene.
What is the SMILES notation for 1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene?
The canonical SMILES for 1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene is CC(C)(C)c1cc(/C=C/c2cc(C=C(Br)Br)cc(/C=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene?
The InChIKey is NKIGODDIBWINDI-WXUKJITCSA-N. The full InChI is InChI=1S/C40H50Br2/c1-37(2,3)32-20-29(21-33(25-32)38(4,5)6)15-13-27-17-28(19-31(18-27)24-36(41)42)14-16-30-22-34(39(7,8)9)26-35(23-30)40(10,11)12/h13-26H,1-12H3/b15-13+,16-14+.
What are the key properties of 1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene?
1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene has a molecular weight of 690.65 g/mol, XLogP of 13.31, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-[(E)-2-[3-(2,2-dibromoethenyl)-5-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene is sourced from PubChem (CID 87326853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).