(5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene

C38H38B2F2N6O8-2 — CID 139158241

IUPAC(5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene
SMILESCCCCOC1=NO[B-]2(F)O/N=C(c3ccccc3)\C(c3ccccc3)=N\O[B-](F)(O/N=C(c3ccccc3)\C(c3ccccc3)=N\O2)O/N=C\1OCCCC
InChIInChI=1S/C38H38B2F2N6O8/c1-3-5-27-49-37-38(50-28-6-4-2)48-56-40(42)53-45-35(31-23-15-9-16-24-31)33(29-19-11-7-12-20-29)43-51-39(41,55-47-37)52-44-34(30-21-13-8-14-22-30)36(46-54-40)32-25-17-10-18-26-32/h7-26H,3-6,27-28H2,1-2H3/q-2/b43-33-,44-34+,45-35+,46-36-,47-37+,48-38?
InChIKeyUEEPGYBLRVLUMS-AQADCXHDSA-N
MW766.38 g/mol
LogP7.80
Rot. Bonds10

About (5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene

(5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene (PubChem CID 139158241) has the molecular formula C38H38B2F2N6O8-2 and a molecular weight of 766.38 g/mol. Its IUPAC name is (5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene.

Molecular Properties

Compound Name(5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene
PubChem CID139158241
Molecular FormulaC38H38B2F2N6O8-2
Molecular Weight766.38 g/mol
Exact Mass766.29
IUPAC Name(5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene
SMILESCCCCOC1=NO[B-]2(F)O/N=C(c3ccccc3)\C(c3ccccc3)=N\O[B-](F)(O/N=C(c3ccccc3)\C(c3ccccc3)=N\O2)O/N=C\1OCCCC
InChIInChI=1S/C38H38B2F2N6O8/c1-3-5-27-49-37-38(50-28-6-4-2)48-56-40(42)53-45-35(31-23-15-9-16-24-31)33(29-19-11-7-12-20-29)43-51-39(41,55-47-37)52-44-34(30-21-13-8-14-22-30)36(46-54-40)32-25-17-10-18-26-32/h7-26H,3-6,27-28H2,1-2H3/q-2/b43-33-,44-34+,45-35+,46-36-,47-37+,48-38?
InChIKeyUEEPGYBLRVLUMS-AQADCXHDSA-N
XLogP7.80
TPSA148.00 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.38
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene?
The IUPAC name of (5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene (CID 139158241) is (5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene.
What is the SMILES notation for (5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene?
The canonical SMILES for (5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene is CCCCOC1=NO[B-]2(F)O/N=C(c3ccccc3)\C(c3ccccc3)=N\O[B-](F)(O/N=C(c3ccccc3)\C(c3ccccc3)=N\O2)O/N=C\1OCCCC.
What is the InChIKey of (5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene?
The InChIKey is UEEPGYBLRVLUMS-AQADCXHDSA-N. The full InChI is InChI=1S/C38H38B2F2N6O8/c1-3-5-27-49-37-38(50-28-6-4-2)48-56-40(42)53-45-35(31-23-15-9-16-24-31)33(29-19-11-7-12-20-29)43-51-39(41,55-47-37)52-44-34(30-21-13-8-14-22-30)36(46-54-40)32-25-17-10-18-26-32/h7-26H,3-6,27-28H2,1-2H3/q-2/b43-33-,44-34+,45-35+,46-36-,47-37+,48-38?.
What are the key properties of (5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene?
(5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene has a molecular weight of 766.38 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,10E,12E,16E,18E)-4,5-dibutoxy-1,8-difluoro-11,12,17,18-tetraphenyl-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaza-1,8-diboranuidabicyclo[6.6.6]icosa-3,5,10,12,16,18-hexaene is sourced from PubChem (CID 139158241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).