11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone

C24H5Br3O6 — CID 11763558

IUPAC11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone
SMILESO=C1OC(=O)c2cc(Br)c3c4c(Br)cc5c6c(cc(Br)c(c7ccc1c2c73)c64)C(=O)OC5=O
InChIInChI=1S/C24H5Br3O6/c25-11-3-9-15-10(24(31)33-23(9)30)5-13(27)19-18-12(26)4-8-14-7(21(28)32-22(8)29)2-1-6(17(14)18)16(11)20(15)19/h1-5H
InChIKeyQNYMXLDBHCZNOR-UHFFFAOYSA-N
MW629.01 g/mol
LogP6.65
Rot. Bonds

About 11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone

11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone (PubChem CID 11763558) has the molecular formula C24H5Br3O6 and a molecular weight of 629.01 g/mol. Its IUPAC name is 11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone
PubChem CID11763558
Molecular FormulaC24H5Br3O6
Molecular Weight629.01 g/mol
Exact Mass625.76
IUPAC Name11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone
SMILESO=C1OC(=O)c2cc(Br)c3c4c(Br)cc5c6c(cc(Br)c(c7ccc1c2c73)c64)C(=O)OC5=O
InChIInChI=1S/C24H5Br3O6/c25-11-3-9-15-10(24(31)33-23(9)30)5-13(27)19-18-12(26)4-8-14-7(21(28)32-22(8)29)2-1-6(17(14)18)16(11)20(15)19/h1-5H
InChIKeyQNYMXLDBHCZNOR-UHFFFAOYSA-N
XLogP6.65
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.01
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone with MolForge

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Related Compounds

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1H,3H-Naphtho(1,8-cd)pyran-1,3-dione, 6-bromo-
CID 66493
12-Bromo-3-oxatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
CID 3663371
5-Bromobenzo[de]isochromene-1,3-dione
CID 3907491
1,7-Dibromo-3,4,9,10-perylenetetracarboxylic dianhydride
CID 11103604
6,7-Dibromobenzo[de]isochromene-1,3-dione
CID 4168208
2,6-Dibromonaphthalene-1,4,5,8-tetracarboxylic Dianhydride
CID 11974609
2-Bromonaphthalene-1,4,5,8-tetracarboxylic 1,8:4,5-Dianhydride
CID 11974660
Perylene-3,4-dicarboxylic anhydride
CID 11759069
4-Fluorobenzyl 1-bromo-2-naphthoate
CID 171989973
10,20-Dibromo-13,17-dioxapentacyclo[17.8.0.02,11.03,8.022,27]heptacosa-1(19),2(11),3,5,7,9,20,22,24,26-decaene-12,15,18-trione
CID 15400081
AC1Mjbdi
CID 3089245

Frequently Asked Questions

What is the IUPAC name of 11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone (CID 11763558) is 11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone is O=C1OC(=O)c2cc(Br)c3c4c(Br)cc5c6c(cc(Br)c(c7ccc1c2c73)c64)C(=O)OC5=O.
What is the InChIKey of 11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone?
The InChIKey is QNYMXLDBHCZNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H5Br3O6/c25-11-3-9-15-10(24(31)33-23(9)30)5-13(27)19-18-12(26)4-8-14-7(21(28)32-22(8)29)2-1-6(17(14)18)16(11)20(15)19/h1-5H.
What are the key properties of 11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone?
11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone has a molecular weight of 629.01 g/mol, XLogP of 6.65, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14,22-tribromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 11763558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).