2-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 134939591

IUPAC2-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane
SMILESBrC12C34CC5CC67CC8CC9(CC(C3)CC13CC1CC(C8)(C6C2(C5)C1)C93)C74
InChIInChI=1S/C26H31Br/c27-26-23-7-14-4-20-1-13-2-21(17(20)23)5-15(9-23)11-25(26)12-16-6-22(3-13,19(21)25)18(20)24(26,8-14)10-16/h13-19H,1-12H2
InChIKeyPSZZNVVYDJVWOG-UHFFFAOYSA-N
MW423.44 g/mol
LogP6.18
Rot. Bonds

About 2-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane

2-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 134939591) has the molecular formula C26H31Br and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-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 Name2-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane
PubChem CID134939591
Molecular FormulaC26H31Br
Molecular Weight423.44 g/mol
Exact Mass422.16
IUPAC Name2-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane
SMILESBrC12C34CC5CC67CC8CC9(CC(C3)CC13CC1CC(C8)(C6C2(C5)C1)C93)C74
InChIInChI=1S/C26H31Br/c27-26-23-7-14-4-20-1-13-2-21(17(20)23)5-15(9-23)11-25(26)12-16-6-22(3-13,19(21)25)18(20)24(26,8-14)10-16/h13-19H,1-12H2
InChIKeyPSZZNVVYDJVWOG-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 2-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 2-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane (CID 134939591) is 2-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 2-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 2-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane is BrC12C34CC5CC67CC8CC9(CC(C3)CC13CC1CC(C8)(C6C2(C5)C1)C93)C74.
What is the InChIKey of 2-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 PSZZNVVYDJVWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Br/c27-26-23-7-14-4-20-1-13-2-21(17(20)23)5-15(9-23)11-25(26)12-16-6-22(3-13,19(21)25)18(20)24(26,8-14)10-16/h13-19H,1-12H2.
What are the key properties of 2-bromoundecacyclo[9.9.1.11,17.13,7.13,19.15,9.15,15.02,9.04,17.013,23.013,25]hexacosane?
2-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 2-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 134939591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).