CID 158439469

C54H57BF6N12NaO7S2 — CID 158439469

IUPAC—
SMILESCC(=O)OOC(C)=O.COc1ccc2[nH]c(C#N)cc2c1C.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C24H23F3N6S.C13H15F3N4S.C11H10N2O.C4H6O4.C2H3BO2.Na/c1-14-15(2-3-21-19(14)8-17(11-28)31-21)12-33-6-4-16(5-7-33)32-22-20-9-18(10-24(25,26)27)34-23(20)30-13-29-22;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-7-9-5-8(6-12)13-10(9)3-4-11(7)14-2;1-3(5)7-8-4(2)6;1-2(4)5-3;/h2-3,8-9,13,16,31H,4-7,10,12H2,1H3,(H,29,30,32);5,7-8,17H,1-4,6H2,(H,18,19,20);3-5,13H,1-2H3;1-2H3;1H3;/q;;;;-1;+1
InChIKeyZEWCQLBZOVDUJI-UHFFFAOYSA-N
MW1198.05 g/mol
LogP7.52
Rot. Bonds9

About CID 158439469

CID 158439469 (PubChem CID 158439469) has the molecular formula C54H57BF6N12NaO7S2 and a molecular weight of 1198.05 g/mol.

Molecular Properties

Compound NameCID 158439469
PubChem CID158439469
Molecular FormulaC54H57BF6N12NaO7S2
Molecular Weight1198.05 g/mol
Exact Mass1197.38
IUPAC Name—
SMILESCC(=O)OOC(C)=O.COc1ccc2[nH]c(C#N)cc2c1C.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C24H23F3N6S.C13H15F3N4S.C11H10N2O.C4H6O4.C2H3BO2.Na/c1-14-15(2-3-21-19(14)8-17(11-28)31-21)12-33-6-4-16(5-7-33)32-22-20-9-18(10-24(25,26)27)34-23(20)30-13-29-22;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-7-9-5-8(6-12)13-10(9)3-4-11(7)14-2;1-3(5)7-8-4(2)6;1-2(4)5-3;/h2-3,8-9,13,16,31H,4-7,10,12H2,1H3,(H,29,30,32);5,7-8,17H,1-4,6H2,(H,18,19,20);3-5,13H,1-2H3;1-2H3;1H3;/q;;;;-1;+1
InChIKeyZEWCQLBZOVDUJI-UHFFFAOYSA-N
XLogP7.52
TPSA258.18 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.05
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158439469?
The IUPAC name of CID 158439469 (CID 158439469) is not available.
What is the SMILES notation for CID 158439469?
The canonical SMILES for CID 158439469 is CC(=O)OOC(C)=O.COc1ccc2[nH]c(C#N)cc2c1C.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 158439469?
The InChIKey is ZEWCQLBZOVDUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6S.C13H15F3N4S.C11H10N2O.C4H6O4.C2H3BO2.Na/c1-14-15(2-3-21-19(14)8-17(11-28)31-21)12-33-6-4-16(5-7-33)32-22-20-9-18(10-24(25,26)27)34-23(20)30-13-29-22;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-7-9-5-8(6-12)13-10(9)3-4-11(7)14-2;1-3(5)7-8-4(2)6;1-2(4)5-3;/h2-3,8-9,13,16,31H,4-7,10,12H2,1H3,(H,29,30,32);5,7-8,17H,1-4,6H2,(H,18,19,20);3-5,13H,1-2H3;1-2H3;1H3;/q;;;;-1;+1.
What are the key properties of CID 158439469?
CID 158439469 has a molecular weight of 1198.05 g/mol, XLogP of 7.52, 9 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158439469 is sourced from PubChem (CID 158439469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).