18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide

C39H31Br2N7O2 — CID 44583265

IUPAC18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide
SMILES[Br-].[Br-].c1cc2nc(c1)Cn1cc[n+](c1)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1C[n+]1ccn(c1)C2
InChIInChI=1S/C39H31N7O2.2BrH/c1-3-12-34-28(8-1)20-30-22-43-16-18-45(26-43)24-32-10-7-11-33(40-32)25-46-19-17-44(27-46)23-31-21-29-9-2-4-13-35(29)42-39(31)48-37-15-6-5-14-36(37)47-38(30)41-34;;/h1-21,26-27H,22-25H2;2*1H/q+2;;/p-2
InChIKeyMKSGHDXPJSMECL-UHFFFAOYSA-L
MW789.53 g/mol
LogP0.46
Rot. Bonds

About 18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide

18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide (PubChem CID 44583265) has the molecular formula C39H31Br2N7O2 and a molecular weight of 789.53 g/mol. Its IUPAC name is 18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide.

Molecular Properties

Compound Name18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide
PubChem CID44583265
Molecular FormulaC39H31Br2N7O2
Molecular Weight789.53 g/mol
Exact Mass787.09
IUPAC Name18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide
SMILES[Br-].[Br-].c1cc2nc(c1)Cn1cc[n+](c1)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1C[n+]1ccn(c1)C2
InChIInChI=1S/C39H31N7O2.2BrH/c1-3-12-34-28(8-1)20-30-22-43-16-18-45(26-43)24-32-10-7-11-33(40-32)25-46-19-17-44(27-46)23-31-21-29-9-2-4-13-35(29)42-39(31)48-37-15-6-5-14-36(37)47-38(30)41-34;;/h1-21,26-27H,22-25H2;2*1H/q+2;;/p-2
InChIKeyMKSGHDXPJSMECL-UHFFFAOYSA-L
XLogP0.46
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500789.53
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide?
The IUPAC name of 18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide (CID 44583265) is 18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide.
What is the SMILES notation for 18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide?
The canonical SMILES for 18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide is [Br-].[Br-].c1cc2nc(c1)Cn1cc[n+](c1)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1C[n+]1ccn(c1)C2.
What is the InChIKey of 18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide?
The InChIKey is MKSGHDXPJSMECL-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H31N7O2.2BrH/c1-3-12-34-28(8-1)20-30-22-43-16-18-45(26-43)24-32-10-7-11-33(40-32)25-46-19-17-44(27-46)23-31-21-29-9-2-4-13-35(29)42-39(31)48-37-15-6-5-14-36(37)47-38(30)41-34;;/h1-21,26-27H,22-25H2;2*1H/q+2;;/p-2.
What are the key properties of 18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide?
18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide has a molecular weight of 789.53 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18,25-dioxa-3,16,27,40,46-pentaza-6,37-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),4,6(48),8,10,12,14,16,19,21,23,26,28,30,32,34,37(47),38,42,44-icosaene dibromide is sourced from PubChem (CID 44583265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).