2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol

C20H16Br4O2 — CID 10770009

IUPAC2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol
SMILESOC12C3C4C5C6C7C4C1(Br)C1C4C8C(C71Br)C6(O)C1(Br)C5C3C(Br)(C42)C81
InChIInChI=1S/C20H16Br4O2/c21-15-9-5-1-2-6-10-7(1)19(25)13-3(11(15)17(5,19)23)4-12(16(10,13)22)18(6,24)20(26,8(2)9)14(4)15/h1-14,25-26H
InChIKeyJPHHDRCYIOJUBR-UHFFFAOYSA-N
MW607.96 g/mol
LogP2.76
Rot. Bonds

About 2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol

2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol (PubChem CID 10770009) has the molecular formula C20H16Br4O2 and a molecular weight of 607.96 g/mol. Its IUPAC name is 2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol.

Molecular Properties

Compound Name2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol
PubChem CID10770009
Molecular FormulaC20H16Br4O2
Molecular Weight607.96 g/mol
Exact Mass603.79
IUPAC Name2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol
SMILESOC12C3C4C5C6C7C4C1(Br)C1C4C8C(C71Br)C6(O)C1(Br)C5C3C(Br)(C42)C81
InChIInChI=1S/C20H16Br4O2/c21-15-9-5-1-2-6-10-7(1)19(25)13-3(11(15)17(5,19)23)4-12(16(10,13)22)18(6,24)20(26,8(2)9)14(4)15/h1-14,25-26H
InChIKeyJPHHDRCYIOJUBR-UHFFFAOYSA-N
XLogP2.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.96
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol?
The IUPAC name of 2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol (CID 10770009) is 2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol.
What is the SMILES notation for 2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol?
The canonical SMILES for 2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol is OC12C3C4C5C6C7C4C1(Br)C1C4C8C(C71Br)C6(O)C1(Br)C5C3C(Br)(C42)C81.
What is the InChIKey of 2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol?
The InChIKey is JPHHDRCYIOJUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br4O2/c21-15-9-5-1-2-6-10-7(1)19(25)13-3(11(15)17(5,19)23)4-12(16(10,13)22)18(6,24)20(26,8(2)9)14(4)15/h1-14,25-26H.
What are the key properties of 2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol?
2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol has a molecular weight of 607.96 g/mol, XLogP of 2.76, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,17,19-tetrabromoundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,16-diol is sourced from PubChem (CID 10770009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).