8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile

C25H31BNO8- — CID 15712013

IUPAC8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile
SMILESN#C[B-]1(c2c3cccc2COCCOCCOCCOCCOCCOC3)Oc2ccccc2O1
InChIInChI=1S/C25H31BNO8/c27-20-26(34-23-6-1-2-7-24(23)35-26)25-21-4-3-5-22(25)19-33-17-15-31-13-11-29-9-8-28-10-12-30-14-16-32-18-21/h1-7H,8-19H2/q-1
InChIKeyLGEXKSALDUDLDU-UHFFFAOYSA-N
MW484.33 g/mol
LogP1.98
Rot. Bonds1

About 8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile

8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile (PubChem CID 15712013) has the molecular formula C25H31BNO8- and a molecular weight of 484.33 g/mol. Its IUPAC name is 8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile.

Molecular Properties

Compound Name8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile
PubChem CID15712013
Molecular FormulaC25H31BNO8-
Molecular Weight484.33 g/mol
Exact Mass484.21
IUPAC Name8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile
SMILESN#C[B-]1(c2c3cccc2COCCOCCOCCOCCOCCOC3)Oc2ccccc2O1
InChIInChI=1S/C25H31BNO8/c27-20-26(34-23-6-1-2-7-24(23)35-26)25-21-4-3-5-22(25)19-33-17-15-31-13-11-29-9-8-28-10-12-30-14-16-32-18-21/h1-7H,8-19H2/q-1
InChIKeyLGEXKSALDUDLDU-UHFFFAOYSA-N
XLogP1.98
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile with MolForge

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Related Compounds

3,6,9,18,21,24-hexaoxatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene
CID 13012462
2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene
CID 10328519
azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
CID 139054037
3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-trien-21-ol
CID 542447
3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-ol
CID 14222572
11,14,17,20-tetraoxatricyclo[20.4.0.04,9]hexacosa-1(26),4,6,8,22,24-hexaen-2-yne
CID 101156164
3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene-21-carbaldehyde
CID 14222554
molecular iodine;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139040495
3,10,13,16,19,26-hexaoxatetracyclo[26.2.2.04,9.020,25]dotriaconta-1(31),4,6,8,20,22,24,28(32),29-nonaene
CID 139077426
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562

Frequently Asked Questions

What is the IUPAC name of 8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile?
The IUPAC name of 8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile (CID 15712013) is 8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile.
What is the SMILES notation for 8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile?
The canonical SMILES for 8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile is N#C[B-]1(c2c3cccc2COCCOCCOCCOCCOCCOC3)Oc2ccccc2O1.
What is the InChIKey of 8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile?
The InChIKey is LGEXKSALDUDLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BNO8/c27-20-26(34-23-6-1-2-7-24(23)35-26)25-21-4-3-5-22(25)19-33-17-15-31-13-11-29-9-8-28-10-12-30-14-16-32-18-21/h1-7H,8-19H2/q-1.
What are the key properties of 8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile?
8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile has a molecular weight of 484.33 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,6,9,12,15,18-hexaoxabicyclo[18.3.1]tetracosa-1(24),20,22-trien-24-yl)-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8-carbonitrile is sourced from PubChem (CID 15712013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).