[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane

C13H13BI2O — CID 144914251

IUPAC[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane
SMILESC=C/C(=C\C=C/C)Oc1ccc(B(I)I)cc1
InChIInChI=1S/C13H13BI2O/c1-3-5-6-12(4-2)17-13-9-7-11(8-10-13)14(15)16/h3-10H,2H2,1H3/b5-3-,12-6+
InChIKeyHOTZXQZIRSCCPW-YXMBOXQASA-N
MW449.87 g/mol
LogP4.28
Rot. Bonds5

About [4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane

[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane (PubChem CID 144914251) has the molecular formula C13H13BI2O and a molecular weight of 449.87 g/mol. Its IUPAC name is [4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane.

Molecular Properties

Compound Name[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane
PubChem CID144914251
Molecular FormulaC13H13BI2O
Molecular Weight449.87 g/mol
Exact Mass449.91
IUPAC Name[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane
SMILESC=C/C(=C\C=C/C)Oc1ccc(B(I)I)cc1
InChIInChI=1S/C13H13BI2O/c1-3-5-6-12(4-2)17-13-9-7-11(8-10-13)14(15)16/h3-10H,2H2,1H3/b5-3-,12-6+
InChIKeyHOTZXQZIRSCCPW-YXMBOXQASA-N
XLogP4.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane?
The IUPAC name of [4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane (CID 144914251) is [4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane.
What is the SMILES notation for [4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane?
The canonical SMILES for [4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane is C=C/C(=C\C=C/C)Oc1ccc(B(I)I)cc1.
What is the InChIKey of [4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane?
The InChIKey is HOTZXQZIRSCCPW-YXMBOXQASA-N. The full InChI is InChI=1S/C13H13BI2O/c1-3-5-6-12(4-2)17-13-9-7-11(8-10-13)14(15)16/h3-10H,2H2,1H3/b5-3-,12-6+.
What are the key properties of [4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane?
[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane has a molecular weight of 449.87 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-diiodoborane is sourced from PubChem (CID 144914251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).