CID 158118789

C58H50B2Br3LiN13O11S — CID 158118789

IUPAC—
SMILESBrc1cn2ccnc2cn1.CCOC(=O)c1ccc(B(O)O)cc1.CCc1ccc(-c2cn3c(Br)cnc3cn2)cc1.CCc1ccc(-c2cn3ccnc3cn2)cc1.O=C=O.O=C=O.O=COc1ccc(-c2cn3c(Br)cnc3cn2)cc1.[B]=NS.[Li+].[OH-]
InChIInChI=1S/C14H12BrN3.C14H13N3.C13H8BrN3O2.C9H11BO4.C6H4BrN3.2CO2.BHNS.Li.H2O/c1-2-10-3-5-11(6-4-10)12-9-18-13(15)7-17-14(18)8-16-12;1-2-11-3-5-12(6-4-11)13-10-17-8-7-15-14(17)9-16-13;14-12-5-16-13-6-15-11(7-17(12)13)9-1-3-10(4-2-9)19-8-18;1-2-14-9(11)7-3-5-8(6-4-7)10(12)13;7-5-4-10-2-1-8-6(10)3-9-5;2*2-1-3;1-2-3;;/h3-9H,2H2,1H3;3-10H,2H2,1H3;1-8H;3-6,12-13H,2H2,1H3;1-4H;;;3H;;1H2/q;;;;;;;;+1;/p-1
InChIKeyUNOUOFSESJKVPR-UHFFFAOYSA-M
MW1405.46 g/mol
LogP6.25
Rot. Bonds10

About CID 158118789

CID 158118789 (PubChem CID 158118789) has the molecular formula C58H50B2Br3LiN13O11S and a molecular weight of 1405.46 g/mol.

Molecular Properties

Compound NameCID 158118789
PubChem CID158118789
Molecular FormulaC58H50B2Br3LiN13O11S
Molecular Weight1405.46 g/mol
Exact Mass1402.14
IUPAC Name—
SMILESBrc1cn2ccnc2cn1.CCOC(=O)c1ccc(B(O)O)cc1.CCc1ccc(-c2cn3c(Br)cnc3cn2)cc1.CCc1ccc(-c2cn3ccnc3cn2)cc1.O=C=O.O=C=O.O=COc1ccc(-c2cn3c(Br)cnc3cn2)cc1.[B]=NS.[Li+].[OH-]
InChIInChI=1S/C14H12BrN3.C14H13N3.C13H8BrN3O2.C9H11BO4.C6H4BrN3.2CO2.BHNS.Li.H2O/c1-2-10-3-5-11(6-4-10)12-9-18-13(15)7-17-14(18)8-16-12;1-2-11-3-5-12(6-4-11)13-10-17-8-7-15-14(17)9-16-13;14-12-5-16-13-6-15-11(7-17(12)13)9-1-3-10(4-2-9)19-8-18;1-2-14-9(11)7-3-5-8(6-4-7)10(12)13;7-5-4-10-2-1-8-6(10)3-9-5;2*2-1-3;1-2-3;;/h3-9H,2H2,1H3;3-10H,2H2,1H3;1-8H;3-6,12-13H,2H2,1H3;1-4H;;;3H;;1H2/q;;;;;;;;+1;/p-1
InChIKeyUNOUOFSESJKVPR-UHFFFAOYSA-M
XLogP6.25
TPSA324.46 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.46
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158118789?
The IUPAC name of CID 158118789 (CID 158118789) is not available.
What is the SMILES notation for CID 158118789?
The canonical SMILES for CID 158118789 is Brc1cn2ccnc2cn1.CCOC(=O)c1ccc(B(O)O)cc1.CCc1ccc(-c2cn3c(Br)cnc3cn2)cc1.CCc1ccc(-c2cn3ccnc3cn2)cc1.O=C=O.O=C=O.O=COc1ccc(-c2cn3c(Br)cnc3cn2)cc1.[B]=NS.[Li+].[OH-].
What is the InChIKey of CID 158118789?
The InChIKey is UNOUOFSESJKVPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12BrN3.C14H13N3.C13H8BrN3O2.C9H11BO4.C6H4BrN3.2CO2.BHNS.Li.H2O/c1-2-10-3-5-11(6-4-10)12-9-18-13(15)7-17-14(18)8-16-12;1-2-11-3-5-12(6-4-11)13-10-17-8-7-15-14(17)9-16-13;14-12-5-16-13-6-15-11(7-17(12)13)9-1-3-10(4-2-9)19-8-18;1-2-14-9(11)7-3-5-8(6-4-7)10(12)13;7-5-4-10-2-1-8-6(10)3-9-5;2*2-1-3;1-2-3;;/h3-9H,2H2,1H3;3-10H,2H2,1H3;1-8H;3-6,12-13H,2H2,1H3;1-4H;;;3H;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of CID 158118789?
CID 158118789 has a molecular weight of 1405.46 g/mol, XLogP of 6.25, 10 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158118789 is sourced from PubChem (CID 158118789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).