(3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane

C32H25BrOSi — CID 140937556

IUPAC(3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane
SMILESBrc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Oc2ccccc2CC3)c1
InChIInChI=1S/C32H25BrOSi/c33-26-13-10-18-29(23-26)35(27-14-3-1-4-15-27,28-16-5-2-6-17-28)31-20-9-12-25-22-21-24-11-7-8-19-30(24)34-32(25)31/h1-20,23H,21-22H2
InChIKeyDACDIIQUABWGDR-UHFFFAOYSA-N
MW533.54 g/mol
LogP5.72
Rot. Bonds4

About (3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane

(3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane (PubChem CID 140937556) has the molecular formula C32H25BrOSi and a molecular weight of 533.54 g/mol. Its IUPAC name is (3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane.

Molecular Properties

Compound Name(3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane
PubChem CID140937556
Molecular FormulaC32H25BrOSi
Molecular Weight533.54 g/mol
Exact Mass532.09
IUPAC Name(3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane
SMILESBrc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Oc2ccccc2CC3)c1
InChIInChI=1S/C32H25BrOSi/c33-26-13-10-18-29(23-26)35(27-14-3-1-4-15-27,28-16-5-2-6-17-28)31-20-9-12-25-22-21-24-11-7-8-19-30(24)34-32(25)31/h1-20,23H,21-22H2
InChIKeyDACDIIQUABWGDR-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.54
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane?
The IUPAC name of (3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane (CID 140937556) is (3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane.
What is the SMILES notation for (3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane?
The canonical SMILES for (3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane is Brc1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Oc2ccccc2CC3)c1.
What is the InChIKey of (3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane?
The InChIKey is DACDIIQUABWGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrOSi/c33-26-13-10-18-29(23-26)35(27-14-3-1-4-15-27,28-16-5-2-6-17-28)31-20-9-12-25-22-21-24-11-7-8-19-30(24)34-32(25)31/h1-20,23H,21-22H2.
What are the key properties of (3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane?
(3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane has a molecular weight of 533.54 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(5,6-dihydrobenzo[b][1]benzoxepin-1-yl)-diphenylsilane is sourced from PubChem (CID 140937556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).