2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene

C22H24Br2O2 — CID 102373593

IUPAC2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene
SMILESCOc1ccc2cc1C1(Br)CCC1(Br)c1cc(ccc1OC)CCCC2
InChIInChI=1S/C22H24Br2O2/c1-25-19-9-7-15-5-3-4-6-16-8-10-20(26-2)18(14-16)22(24)12-11-21(22,23)17(19)13-15/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyNELBZRMCAHZKMI-UHFFFAOYSA-N
MW480.24 g/mol
LogP6.26
Rot. Bonds2

About 2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene

2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene (PubChem CID 102373593) has the molecular formula C22H24Br2O2 and a molecular weight of 480.24 g/mol. Its IUPAC name is 2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene.

Molecular Properties

Compound Name2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene
PubChem CID102373593
Molecular FormulaC22H24Br2O2
Molecular Weight480.24 g/mol
Exact Mass478.01
IUPAC Name2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene
SMILESCOc1ccc2cc1C1(Br)CCC1(Br)c1cc(ccc1OC)CCCC2
InChIInChI=1S/C22H24Br2O2/c1-25-19-9-7-15-5-3-4-6-16-8-10-20(26-2)18(14-16)22(24)12-11-21(22,23)17(19)13-15/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyNELBZRMCAHZKMI-UHFFFAOYSA-N
XLogP6.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.24
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene?
The IUPAC name of 2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene (CID 102373593) is 2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene.
What is the SMILES notation for 2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene?
The canonical SMILES for 2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene is COc1ccc2cc1C1(Br)CCC1(Br)c1cc(ccc1OC)CCCC2.
What is the InChIKey of 2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene?
The InChIKey is NELBZRMCAHZKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br2O2/c1-25-19-9-7-15-5-3-4-6-16-8-10-20(26-2)18(14-16)22(24)12-11-21(22,23)17(19)13-15/h7-10,13-14H,3-6,11-12H2,1-2H3.
What are the key properties of 2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene?
2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene has a molecular weight of 480.24 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-7,18-dimethoxytetracyclo[13.3.1.16,10.02,5]icosa-1(18),6,8,10(20),15(19),16-hexaene is sourced from PubChem (CID 102373593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).