31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene

C28H38Br2O4 — CID 10555508

IUPAC31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene
SMILESBrc1c2cccc1OCCCCCCCCOc1cccc(c1Br)OCCCCCCCCO2
InChIInChI=1S/C28H38Br2O4/c29-27-23-15-13-17-25(27)33-21-11-7-3-4-8-12-22-34-26-18-14-16-24(28(26)30)32-20-10-6-2-1-5-9-19-31-23/h13-18H,1-12,19-22H2
InChIKeyINDNAMUIMWMPKI-UHFFFAOYSA-N
MW598.42 g/mol
LogP9.12
Rot. Bonds

About 31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene

31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene (PubChem CID 10555508) has the molecular formula C28H38Br2O4 and a molecular weight of 598.42 g/mol. Its IUPAC name is 31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene.

Molecular Properties

Compound Name31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene
PubChem CID10555508
Molecular FormulaC28H38Br2O4
Molecular Weight598.42 g/mol
Exact Mass596.11
IUPAC Name31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene
SMILESBrc1c2cccc1OCCCCCCCCOc1cccc(c1Br)OCCCCCCCCO2
InChIInChI=1S/C28H38Br2O4/c29-27-23-15-13-17-25(27)33-21-11-7-3-4-8-12-22-34-26-18-14-16-24(28(26)30)32-20-10-6-2-1-5-9-19-31-23/h13-18H,1-12,19-22H2
InChIKeyINDNAMUIMWMPKI-UHFFFAOYSA-N
XLogP9.12
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.42
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene?
The IUPAC name of 31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene (CID 10555508) is 31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene.
What is the SMILES notation for 31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene?
The canonical SMILES for 31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene is Brc1c2cccc1OCCCCCCCCOc1cccc(c1Br)OCCCCCCCCO2.
What is the InChIKey of 31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene?
The InChIKey is INDNAMUIMWMPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Br2O4/c29-27-23-15-13-17-25(27)33-21-11-7-3-4-8-12-22-34-26-18-14-16-24(28(26)30)32-20-10-6-2-1-5-9-19-31-23/h13-18H,1-12,19-22H2.
What are the key properties of 31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene?
31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene has a molecular weight of 598.42 g/mol, XLogP of 9.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene is sourced from PubChem (CID 10555508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).