7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane

C26H31Br — CID 134939592

IUPAC7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane
SMILESBrC12CC34CC5CC67CC8CC9%10CC%11CC(C5)(C69)C3C(C%11)(C1)C%10C(C8)(C2)C74
InChIInChI=1S/C26H31Br/c27-20-10-24-7-13-1-21-3-14-4-23-6-15-5-22(2-13,16(21)23)18(24)26(9-15,12-20)19(23)25(8-14,11-20)17(21)24/h13-19H,1-12H2
InChIKeyIEYNYJUKDLTIRD-UHFFFAOYSA-N
MW423.44 g/mol
LogP6.18
Rot. Bonds

About 7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane

7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane (PubChem CID 134939592) has the molecular formula C26H31Br and a molecular weight of 423.44 g/mol. Its IUPAC name is 7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane.

Molecular Properties

Compound Name7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane
PubChem CID134939592
Molecular FormulaC26H31Br
Molecular Weight423.44 g/mol
Exact Mass422.16
IUPAC Name7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane
SMILESBrC12CC34CC5CC67CC8CC9%10CC%11CC(C5)(C69)C3C(C%11)(C1)C%10C(C8)(C2)C74
InChIInChI=1S/C26H31Br/c27-20-10-24-7-13-1-21-3-14-4-23-6-15-5-22(2-13,16(21)23)18(24)26(9-15,12-20)19(23)25(8-14,11-20)17(21)24/h13-19H,1-12H2
InChIKeyIEYNYJUKDLTIRD-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane?
The IUPAC name of 7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane (CID 134939592) is 7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane.
What is the SMILES notation for 7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane?
The canonical SMILES for 7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane is BrC12CC34CC5CC67CC8CC9%10CC%11CC(C5)(C69)C3C(C%11)(C1)C%10C(C8)(C2)C74.
What is the InChIKey of 7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane?
The InChIKey is IEYNYJUKDLTIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Br/c27-20-10-24-7-13-1-21-3-14-4-23-6-15-5-22(2-13,16(21)23)18(24)26(9-15,12-20)19(23)25(8-14,11-20)17(21)24/h13-19H,1-12H2.
What are the key properties of 7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane?
7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane has a molecular weight of 423.44 g/mol, XLogP of 6.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane is sourced from PubChem (CID 134939592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).