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

C40H32Br2N6O2 — CID 44583267

IUPAC18,25-dioxa-6,16,27,37-tetraza-3,40-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),3(48),4,8,10,12,14,16,19,21,23,26,28,30,32,34,38,40(47),42,44-icosaene dibromide
SMILES[Br-].[Br-].c1cc2cc(c1)C[n+]1ccn(c1)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1Cn1cc[n+](c1)C2
InChIInChI=1S/C40H32N6O2.2BrH/c1-3-12-35-31(10-1)21-33-25-45-18-16-43(27-45)23-29-8-7-9-30(20-29)24-44-17-19-46(28-44)26-34-22-32-11-2-4-13-36(32)42-40(34)48-38-15-6-5-14-37(38)47-39(33)41-35;;/h1-22,27-28H,23-26H2;2*1H/q+2;;/p-2
InChIKeyPDRKZSCRUXHJRO-UHFFFAOYSA-L
MW788.54 g/mol
LogP1.06
Rot. Bonds

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

18,25-dioxa-6,16,27,37-tetraza-3,40-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),3(48),4,8,10,12,14,16,19,21,23,26,28,30,32,34,38,40(47),42,44-icosaene dibromide (PubChem CID 44583267) has the molecular formula C40H32Br2N6O2 and a molecular weight of 788.54 g/mol. Its IUPAC name is 18,25-dioxa-6,16,27,37-tetraza-3,40-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),3(48),4,8,10,12,14,16,19,21,23,26,28,30,32,34,38,40(47),42,44-icosaene dibromide.

Molecular Properties

Compound Name18,25-dioxa-6,16,27,37-tetraza-3,40-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),3(48),4,8,10,12,14,16,19,21,23,26,28,30,32,34,38,40(47),42,44-icosaene dibromide
PubChem CID44583267
Molecular FormulaC40H32Br2N6O2
Molecular Weight788.54 g/mol
Exact Mass786.10
IUPAC Name18,25-dioxa-6,16,27,37-tetraza-3,40-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),3(48),4,8,10,12,14,16,19,21,23,26,28,30,32,34,38,40(47),42,44-icosaene dibromide
SMILES[Br-].[Br-].c1cc2cc(c1)C[n+]1ccn(c1)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1Cn1cc[n+](c1)C2
InChIInChI=1S/C40H32N6O2.2BrH/c1-3-12-35-31(10-1)21-33-25-45-18-16-43(27-45)23-29-8-7-9-30(20-29)24-44-17-19-46(28-44)26-34-22-32-11-2-4-13-36(32)42-40(34)48-38-15-6-5-14-37(38)47-39(33)41-35;;/h1-22,27-28H,23-26H2;2*1H/q+2;;/p-2
InChIKeyPDRKZSCRUXHJRO-UHFFFAOYSA-L
XLogP1.06
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500788.54
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 18,25-dioxa-6,16,27,37-tetraza-3,40-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),3(48),4,8,10,12,14,16,19,21,23,26,28,30,32,34,38,40(47),42,44-icosaene dibromide?
The IUPAC name of 18,25-dioxa-6,16,27,37-tetraza-3,40-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),3(48),4,8,10,12,14,16,19,21,23,26,28,30,32,34,38,40(47),42,44-icosaene dibromide (CID 44583267) is 18,25-dioxa-6,16,27,37-tetraza-3,40-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),3(48),4,8,10,12,14,16,19,21,23,26,28,30,32,34,38,40(47),42,44-icosaene dibromide.
What is the SMILES notation for 18,25-dioxa-6,16,27,37-tetraza-3,40-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),3(48),4,8,10,12,14,16,19,21,23,26,28,30,32,34,38,40(47),42,44-icosaene dibromide?
The canonical SMILES for 18,25-dioxa-6,16,27,37-tetraza-3,40-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),3(48),4,8,10,12,14,16,19,21,23,26,28,30,32,34,38,40(47),42,44-icosaene dibromide is [Br-].[Br-].c1cc2cc(c1)C[n+]1ccn(c1)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1Cn1cc[n+](c1)C2.
What is the InChIKey of 18,25-dioxa-6,16,27,37-tetraza-3,40-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),3(48),4,8,10,12,14,16,19,21,23,26,28,30,32,34,38,40(47),42,44-icosaene dibromide?
The InChIKey is PDRKZSCRUXHJRO-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H32N6O2.2BrH/c1-3-12-35-31(10-1)21-33-25-45-18-16-43(27-45)23-29-8-7-9-30(20-29)24-44-17-19-46(28-44)26-34-22-32-11-2-4-13-36(32)42-40(34)48-38-15-6-5-14-37(38)47-39(33)41-35;;/h1-22,27-28H,23-26H2;2*1H/q+2;;/p-2.
What are the key properties of 18,25-dioxa-6,16,27,37-tetraza-3,40-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),3(48),4,8,10,12,14,16,19,21,23,26,28,30,32,34,38,40(47),42,44-icosaene dibromide?
18,25-dioxa-6,16,27,37-tetraza-3,40-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),3(48),4,8,10,12,14,16,19,21,23,26,28,30,32,34,38,40(47),42,44-icosaene dibromide has a molecular weight of 788.54 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18,25-dioxa-6,16,27,37-tetraza-3,40-diazonianonacyclo[40.3.1.13,6.137,40.08,17.010,15.019,24.026,35.028,33]octatetraconta-1(46),3(48),4,8,10,12,14,16,19,21,23,26,28,30,32,34,38,40(47),42,44-icosaene dibromide is sourced from PubChem (CID 44583267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).