iodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane

C12H16BI — CID 156741680

IUPACiodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane
SMILESC=C/C(=C\C)B(I)C1=CCC(C)C=C1
InChIInChI=1S/C12H16BI/c1-4-11(5-2)13(14)12-8-6-10(3)7-9-12/h4-6,8-10H,1,7H2,2-3H3/b11-5+
InChIKeySOXRGNJEDQUHBS-VZUCSPMQSA-N
MW297.98 g/mol
LogP4.15
Rot. Bonds3

About iodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane

iodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane (PubChem CID 156741680) has the molecular formula C12H16BI and a molecular weight of 297.98 g/mol. Its IUPAC name is iodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane.

Molecular Properties

Compound Nameiodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane
PubChem CID156741680
Molecular FormulaC12H16BI
Molecular Weight297.98 g/mol
Exact Mass298.04
IUPAC Nameiodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane
SMILESC=C/C(=C\C)B(I)C1=CCC(C)C=C1
InChIInChI=1S/C12H16BI/c1-4-11(5-2)13(14)12-8-6-10(3)7-9-12/h4-6,8-10H,1,7H2,2-3H3/b11-5+
InChIKeySOXRGNJEDQUHBS-VZUCSPMQSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.98
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 iodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane?
The IUPAC name of iodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane (CID 156741680) is iodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane.
What is the SMILES notation for iodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane?
The canonical SMILES for iodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane is C=C/C(=C\C)B(I)C1=CCC(C)C=C1.
What is the InChIKey of iodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane?
The InChIKey is SOXRGNJEDQUHBS-VZUCSPMQSA-N. The full InChI is InChI=1S/C12H16BI/c1-4-11(5-2)13(14)12-8-6-10(3)7-9-12/h4-6,8-10H,1,7H2,2-3H3/b11-5+.
What are the key properties of iodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane?
iodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane has a molecular weight of 297.98 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for iodo-(4-methylcyclohexa-1,5-dien-1-yl)-[(3Z)-penta-1,3-dien-3-yl]borane is sourced from PubChem (CID 156741680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).