1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene

C46H65IO2 — CID 11029098

IUPAC1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2cc(I)cc(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C46H65IO2/c1-3-5-7-9-11-13-15-17-19-21-35-48-45-31-27-40(28-32-45)23-25-42-37-43(39-44(47)38-42)26-24-41-29-33-46(34-30-41)49-36-22-20-18-16-14-12-10-8-6-4-2/h23-34,37-39H,3-22,35-36H2,1-2H3/b25-23+,26-24+
InChIKeyGXCUFFKDCRERML-OGGGYYITSA-N
MW776.93 g/mol
LogP15.23
Rot. Bonds28

About 1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene

1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene (PubChem CID 11029098) has the molecular formula C46H65IO2 and a molecular weight of 776.93 g/mol. Its IUPAC name is 1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene.

Molecular Properties

Compound Name1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene
PubChem CID11029098
Molecular FormulaC46H65IO2
Molecular Weight776.93 g/mol
Exact Mass776.40
IUPAC Name1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2cc(I)cc(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C46H65IO2/c1-3-5-7-9-11-13-15-17-19-21-35-48-45-31-27-40(28-32-45)23-25-42-37-43(39-44(47)38-42)26-24-41-29-33-46(34-30-41)49-36-22-20-18-16-14-12-10-8-6-4-2/h23-34,37-39H,3-22,35-36H2,1-2H3/b25-23+,26-24+
InChIKeyGXCUFFKDCRERML-OGGGYYITSA-N
XLogP15.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.93
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol
CID 10963487
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
CID 102406567
2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione
CID 122368079
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium
CID 100920114

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene?
The IUPAC name of 1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene (CID 11029098) is 1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene.
What is the SMILES notation for 1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene?
The canonical SMILES for 1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene is CCCCCCCCCCCCOc1ccc(/C=C/c2cc(I)cc(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)c2)cc1.
What is the InChIKey of 1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene?
The InChIKey is GXCUFFKDCRERML-OGGGYYITSA-N. The full InChI is InChI=1S/C46H65IO2/c1-3-5-7-9-11-13-15-17-19-21-35-48-45-31-27-40(28-32-45)23-25-42-37-43(39-44(47)38-42)26-24-41-29-33-46(34-30-41)49-36-22-20-18-16-14-12-10-8-6-4-2/h23-34,37-39H,3-22,35-36H2,1-2H3/b25-23+,26-24+.
What are the key properties of 1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene?
1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene has a molecular weight of 776.93 g/mol, XLogP of 15.23, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene is sourced from PubChem (CID 11029098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).