7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene

C30H33Br3O9 — CID 134887788

IUPAC7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene
SMILESCOCOc1c2cc(Br)cc1COCc1cc(Br)cc(c1OCOC)COCc1cc(Br)cc(c1OCOC)COC2
InChIInChI=1S/C30H33Br3O9/c1-34-16-40-28-19-4-25(31)5-20(28)11-38-13-22-7-27(33)9-24(30(22)42-18-36-3)15-39-14-23-8-26(32)6-21(12-37-10-19)29(23)41-17-35-2/h4-9H,10-18H2,1-3H3
InChIKeyIVYHGQMYDZHCNH-UHFFFAOYSA-N
MW777.30 g/mol
LogP7.39
Rot. Bonds9

About 7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene

7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene (PubChem CID 134887788) has the molecular formula C30H33Br3O9 and a molecular weight of 777.30 g/mol. Its IUPAC name is 7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene.

Molecular Properties

Compound Name7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene
PubChem CID134887788
Molecular FormulaC30H33Br3O9
Molecular Weight777.30 g/mol
Exact Mass773.97
IUPAC Name7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene
SMILESCOCOc1c2cc(Br)cc1COCc1cc(Br)cc(c1OCOC)COCc1cc(Br)cc(c1OCOC)COC2
InChIInChI=1S/C30H33Br3O9/c1-34-16-40-28-19-4-25(31)5-20(28)11-38-13-22-7-27(33)9-24(30(22)42-18-36-3)15-39-14-23-8-26(32)6-21(12-37-10-19)29(23)41-17-35-2/h4-9H,10-18H2,1-3H3
InChIKeyIVYHGQMYDZHCNH-UHFFFAOYSA-N
XLogP7.39
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.30
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene?
The IUPAC name of 7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene (CID 134887788) is 7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene.
What is the SMILES notation for 7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene?
The canonical SMILES for 7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene is COCOc1c2cc(Br)cc1COCc1cc(Br)cc(c1OCOC)COCc1cc(Br)cc(c1OCOC)COC2.
What is the InChIKey of 7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene?
The InChIKey is IVYHGQMYDZHCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Br3O9/c1-34-16-40-28-19-4-25(31)5-20(28)11-38-13-22-7-27(33)9-24(30(22)42-18-36-3)15-39-14-23-8-26(32)6-21(12-37-10-19)29(23)41-17-35-2/h4-9H,10-18H2,1-3H3.
What are the key properties of 7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene?
7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene has a molecular weight of 777.30 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,15,23-tribromo-25,26,27-tris(methoxymethoxy)-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene is sourced from PubChem (CID 134887788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).