6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C34H54Br6N8O2 — CID 91536383

IUPAC6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCOC1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2CC1OC)C1CC(Br)C(Br)CC61)C1CC(Br)C(Br)CC51)C1CC(Br)C(Br)CC41
InChIInChI=1S/C34H54Br6N8O2/c1-49-25-9-17-18(10-26(25)50-2)34-47-32-16-8-24(40)22(38)6-14(16)30(45-32)43-28-12-4-20(36)19(35)3-11(12)27(41-28)42-29-13-5-21(37)23(39)7-15(13)31(44-29)46-33(17)48-34/h11-34,41-48H,3-10H2,1-2H3
InChIKeyOZFXDOCXHVEWHM-UHFFFAOYSA-N
MW1086.28 g/mol
LogP4.10
Rot. Bonds2

About 6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 91536383) has the molecular formula C34H54Br6N8O2 and a molecular weight of 1086.28 g/mol. Its IUPAC name is 6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID91536383
Molecular FormulaC34H54Br6N8O2
Molecular Weight1086.28 g/mol
Exact Mass1079.95
IUPAC Name6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCOC1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2CC1OC)C1CC(Br)C(Br)CC61)C1CC(Br)C(Br)CC51)C1CC(Br)C(Br)CC41
InChIInChI=1S/C34H54Br6N8O2/c1-49-25-9-17-18(10-26(25)50-2)34-47-32-16-8-24(40)22(38)6-14(16)30(45-32)43-28-12-4-20(36)19(35)3-11(12)27(41-28)42-29-13-5-21(37)23(39)7-15(13)31(44-29)46-33(17)48-34/h11-34,41-48H,3-10H2,1-2H3
InChIKeyOZFXDOCXHVEWHM-UHFFFAOYSA-N
XLogP4.10
TPSA114.70 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.28
LogP ≤ 54.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 91536383) is 6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is COC1CC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2CC1OC)C1CC(Br)C(Br)CC61)C1CC(Br)C(Br)CC51)C1CC(Br)C(Br)CC41.
What is the InChIKey of 6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is OZFXDOCXHVEWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54Br6N8O2/c1-49-25-9-17-18(10-26(25)50-2)34-47-32-16-8-24(40)22(38)6-14(16)30(45-32)43-28-12-4-20(36)19(35)3-11(12)27(41-28)42-29-13-5-21(37)23(39)7-15(13)31(44-29)46-33(17)48-34/h11-34,41-48H,3-10H2,1-2H3.
What are the key properties of 6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 1086.28 g/mol, XLogP of 4.10, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25-hexabromo-33,34-dimethoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 91536383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).