actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide

C56H55AcBr4O7- — CID 159187959

IUPACactinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide
SMILESC=c1cc2c(cc1Br)=C(c1ccccc1C(=O)OCCCCCC)c1cc(Br)c(C)cc1O2.CCCCCCOC(=O)c1ccccc1C1c2cc(Br)c(C)cc2Oc2cc(C)c(Br)cc21.[Ac].[OH-]
InChIInChI=1S/C28H28Br2O3.C28H26Br2O3.Ac.H2O/c2*1-4-5-6-9-12-32-28(31)20-11-8-7-10-19(20)27-21-15-23(29)17(2)13-25(21)33-26-14-18(3)24(30)16-22(26)27;;/h7-8,10-11,13-16,27H,4-6,9,12H2,1-3H3;7-8,10-11,13-16H,2,4-6,9,12H2,1,3H3;;1H2/p-1
InChIKeyHCGMGIOIWYIKNE-UHFFFAOYSA-M
MW1386.66 g/mol
LogP15.70
Rot. Bonds14

About actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide

actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide (PubChem CID 159187959) has the molecular formula C56H55AcBr4O7- and a molecular weight of 1386.66 g/mol. Its IUPAC name is actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide.

Molecular Properties

Compound Nameactinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide
PubChem CID159187959
Molecular FormulaC56H55AcBr4O7-
Molecular Weight1386.66 g/mol
Exact Mass1382.10
IUPAC Nameactinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide
SMILESC=c1cc2c(cc1Br)=C(c1ccccc1C(=O)OCCCCCC)c1cc(Br)c(C)cc1O2.CCCCCCOC(=O)c1ccccc1C1c2cc(Br)c(C)cc2Oc2cc(C)c(Br)cc21.[Ac].[OH-]
InChIInChI=1S/C28H28Br2O3.C28H26Br2O3.Ac.H2O/c2*1-4-5-6-9-12-32-28(31)20-11-8-7-10-19(20)27-21-15-23(29)17(2)13-25(21)33-26-14-18(3)24(30)16-22(26)27;;/h7-8,10-11,13-16,27H,4-6,9,12H2,1-3H3;7-8,10-11,13-16H,2,4-6,9,12H2,1,3H3;;1H2/p-1
InChIKeyHCGMGIOIWYIKNE-UHFFFAOYSA-M
XLogP15.70
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001386.66
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide with MolForge

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Related Compounds

decyl 2-aminooxybenzoate
CID 21423599
2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate
CID 157098048
ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate
CID 18506617
dodecyl 2-aminobenzoate
CID 5095316
tridecyl 2-methylbenzoate
CID 530568
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide?
The IUPAC name of actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide (CID 159187959) is actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide.
What is the SMILES notation for actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide?
The canonical SMILES for actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide is C=c1cc2c(cc1Br)=C(c1ccccc1C(=O)OCCCCCC)c1cc(Br)c(C)cc1O2.CCCCCCOC(=O)c1ccccc1C1c2cc(Br)c(C)cc2Oc2cc(C)c(Br)cc21.[Ac].[OH-].
What is the InChIKey of actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide?
The InChIKey is HCGMGIOIWYIKNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28Br2O3.C28H26Br2O3.Ac.H2O/c2*1-4-5-6-9-12-32-28(31)20-11-8-7-10-19(20)27-21-15-23(29)17(2)13-25(21)33-26-14-18(3)24(30)16-22(26)27;;/h7-8,10-11,13-16,27H,4-6,9,12H2,1-3H3;7-8,10-11,13-16H,2,4-6,9,12H2,1,3H3;;1H2/p-1.
What are the key properties of actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide?
actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide has a molecular weight of 1386.66 g/mol, XLogP of 15.70, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;hexyl 2-(2,7-dibromo-3,6-dimethyl-9H-xanthen-9-yl)benzoate;hexyl 2-(2,7-dibromo-3-methyl-6-methylidenexanthen-9-yl)benzoate;hydroxide is sourced from PubChem (CID 159187959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).