5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine

C56H50B4N4O — CID 177402810

IUPAC5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine
SMILESCCCCN1c2ccccc2B(N2c3ccccc3B(OB3c4ccccc4N(B4c5ccccc5N(CCCC)c5ccccc54)c4ccccc43)c3ccccc32)c2ccccc21
InChIInChI=1S/C56H50B4N4O/c1-3-5-39-61-49-31-15-7-23-41(49)57(42-24-8-16-32-50(42)61)63-53-35-19-11-27-45(53)59(46-28-12-20-36-54(46)63)65-60-47-29-13-21-37-55(47)64(56-38-22-14-30-48(56)60)58-43-25-9-17-33-51(43)62(40-6-4-2)52-34-18-10-26-44(52)58/h7-38H,3-6,39-40H2,1-2H3
InChIKeyPRFOOIJCWQECDO-UHFFFAOYSA-N
MW838.29 g/mol
LogP7.63
Rot. Bonds10

About 5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine

5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine (PubChem CID 177402810) has the molecular formula C56H50B4N4O and a molecular weight of 838.29 g/mol. Its IUPAC name is 5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine.

Molecular Properties

Compound Name5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine
PubChem CID177402810
Molecular FormulaC56H50B4N4O
Molecular Weight838.29 g/mol
Exact Mass838.44
IUPAC Name5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine
SMILESCCCCN1c2ccccc2B(N2c3ccccc3B(OB3c4ccccc4N(B4c5ccccc5N(CCCC)c5ccccc54)c4ccccc43)c3ccccc32)c2ccccc21
InChIInChI=1S/C56H50B4N4O/c1-3-5-39-61-49-31-15-7-23-41(49)57(42-24-8-16-32-50(42)61)63-53-35-19-11-27-45(53)59(46-28-12-20-36-54(46)63)65-60-47-29-13-21-37-55(47)64(56-38-22-14-30-48(56)60)58-43-25-9-17-33-51(43)62(40-6-4-2)52-34-18-10-26-44(52)58/h7-38H,3-6,39-40H2,1-2H3
InChIKeyPRFOOIJCWQECDO-UHFFFAOYSA-N
XLogP7.63
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.29
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine?
The IUPAC name of 5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine (CID 177402810) is 5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine.
What is the SMILES notation for 5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine?
The canonical SMILES for 5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine is CCCCN1c2ccccc2B(N2c3ccccc3B(OB3c4ccccc4N(B4c5ccccc5N(CCCC)c5ccccc54)c4ccccc43)c3ccccc32)c2ccccc21.
What is the InChIKey of 5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine?
The InChIKey is PRFOOIJCWQECDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50B4N4O/c1-3-5-39-61-49-31-15-7-23-41(49)57(42-24-8-16-32-50(42)61)63-53-35-19-11-27-45(53)59(46-28-12-20-36-54(46)63)65-60-47-29-13-21-37-55(47)64(56-38-22-14-30-48(56)60)58-43-25-9-17-33-51(43)62(40-6-4-2)52-34-18-10-26-44(52)58/h7-38H,3-6,39-40H2,1-2H3.
What are the key properties of 5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine?
5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine has a molecular weight of 838.29 g/mol, XLogP of 7.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-10-[10-[5-(5-butylbenzo[b][1,4]benzazaborinin-10-yl)benzo[b][1,4]benzazaborinin-10-yl]oxybenzo[b][1,4]benzazaborinin-5-yl]benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 177402810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).