3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline

C28H42Br2Si2 — CID 102314778

IUPAC3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline
SMILESCCCC[Si]1(CCCC)c2cc(Br)ccc2-c2ccc(Br)cc2[Si]1(CCCC)CCCC
InChIInChI=1S/C28H42Br2Si2/c1-5-9-17-31(18-10-6-2)27-21-23(29)13-15-25(27)26-16-14-24(30)22-28(26)32(31,19-11-7-3)20-12-8-4/h13-16,21-22H,5-12,17-20H2,1-4H3
InChIKeyZXMDCJNXWOLOFV-UHFFFAOYSA-N
MW594.62 g/mol
LogP9.48
Rot. Bonds12

About 3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline

3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline (PubChem CID 102314778) has the molecular formula C28H42Br2Si2 and a molecular weight of 594.62 g/mol. Its IUPAC name is 3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline.

Molecular Properties

Compound Name3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline
PubChem CID102314778
Molecular FormulaC28H42Br2Si2
Molecular Weight594.62 g/mol
Exact Mass592.12
IUPAC Name3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline
SMILESCCCC[Si]1(CCCC)c2cc(Br)ccc2-c2ccc(Br)cc2[Si]1(CCCC)CCCC
InChIInChI=1S/C28H42Br2Si2/c1-5-9-17-31(18-10-6-2)27-21-23(29)13-15-25(27)26-16-14-24(30)22-28(26)32(31,19-11-7-3)20-12-8-4/h13-16,21-22H,5-12,17-20H2,1-4H3
InChIKeyZXMDCJNXWOLOFV-UHFFFAOYSA-N
XLogP9.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline?
The IUPAC name of 3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline (CID 102314778) is 3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline.
What is the SMILES notation for 3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline?
The canonical SMILES for 3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline is CCCC[Si]1(CCCC)c2cc(Br)ccc2-c2ccc(Br)cc2[Si]1(CCCC)CCCC.
What is the InChIKey of 3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline?
The InChIKey is ZXMDCJNXWOLOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42Br2Si2/c1-5-9-17-31(18-10-6-2)27-21-23(29)13-15-25(27)26-16-14-24(30)22-28(26)32(31,19-11-7-3)20-12-8-4/h13-16,21-22H,5-12,17-20H2,1-4H3.
What are the key properties of 3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline?
3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline has a molecular weight of 594.62 g/mol, XLogP of 9.48, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibromo-5,5,6,6-tetrabutylbenzo[c][1,2]benzodisiline is sourced from PubChem (CID 102314778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).