CID 89293683

C24H6BBrO6 — CID 89293683

IUPAC—
SMILES[B]c1cc2c3c(ccc4c5c(Br)cc6c7c(ccc(c1c34)c75)C(=O)OC6=O)C(=O)OC2=O
InChIInChI=1S/C24H6BBrO6/c25-13-5-11-15-9(21(27)31-23(11)29)4-2-8-18-14(26)6-12-16-10(22(28)32-24(12)30)3-1-7(20(16)18)17(13)19(8)15/h1-6H
InChIKeyIQOKQZZAJWRJAI-UHFFFAOYSA-N
MW481.02 g/mol
LogP3.91
Rot. Bonds

About CID 89293683

CID 89293683 (PubChem CID 89293683) has the molecular formula C24H6BBrO6 and a molecular weight of 481.02 g/mol.

Molecular Properties

Compound NameCID 89293683
PubChem CID89293683
Molecular FormulaC24H6BBrO6
Molecular Weight481.02 g/mol
Exact Mass479.94
IUPAC Name—
SMILES[B]c1cc2c3c(ccc4c5c(Br)cc6c7c(ccc(c1c34)c75)C(=O)OC6=O)C(=O)OC2=O
InChIInChI=1S/C24H6BBrO6/c25-13-5-11-15-9(21(27)31-23(11)29)4-2-8-18-14(26)6-12-16-10(22(28)32-24(12)30)3-1-7(20(16)18)17(13)19(8)15/h1-6H
InChIKeyIQOKQZZAJWRJAI-UHFFFAOYSA-N
XLogP3.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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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
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
1,6,7,12-Tetrabromoperylene-3,4,9,10-tetracarboxylic acid
CID 13574604
1,7-Dibromoperylene-3,4,9,10-tetracarboxylic acid
CID 13574605

Frequently Asked Questions

What is the IUPAC name of CID 89293683?
The IUPAC name of CID 89293683 (CID 89293683) is not available.
What is the SMILES notation for CID 89293683?
The canonical SMILES for CID 89293683 is [B]c1cc2c3c(ccc4c5c(Br)cc6c7c(ccc(c1c34)c75)C(=O)OC6=O)C(=O)OC2=O.
What is the InChIKey of CID 89293683?
The InChIKey is IQOKQZZAJWRJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H6BBrO6/c25-13-5-11-15-9(21(27)31-23(11)29)4-2-8-18-14(26)6-12-16-10(22(28)32-24(12)30)3-1-7(20(16)18)17(13)19(8)15/h1-6H.
What are the key properties of CID 89293683?
CID 89293683 has a molecular weight of 481.02 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89293683 is sourced from PubChem (CID 89293683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).