CID 159800361

C76H97BF6N16NaO11S2 — CID 159800361

IUPAC—
SMILESCC(=O)OOC(C)=O.COc1ccc2c(cc(C#N)n2CCN2CCN(C(=O)OC(C)(C)C)CC2)c1C.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)OC(C)(C)C)CC1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C35H43F3N8O2S.C22H30N4O3.C13H15F3N4S.C4H6O4.C2H3BO2.Na/c1-23-24(21-44-9-7-25(8-10-44)42-31-29-18-27(19-35(36,37)38)49-32(29)41-22-40-31)5-6-30-28(23)17-26(20-39)46(30)16-13-43-11-14-45(15-12-43)33(47)48-34(2,3)4;1-16-18-14-17(15-23)26(19(18)6-7-20(16)28-5)13-10-24-8-11-25(12-9-24)21(27)29-22(2,3)4;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-3(5)7-8-4(2)6;1-2(4)5-3;/h5-6,17-18,22,25H,7-16,19,21H2,1-4H3,(H,40,41,42);6-7,14H,8-13H2,1-5H3;5,7-8,17H,1-4,6H2,(H,18,19,20);1-2H3;1H3;/q;;;;-1;+1
InChIKeyGOFXZTOIZWXSIW-UHFFFAOYSA-N
MW1622.64 g/mol
LogP9.57
Rot. Bonds15

About CID 159800361

CID 159800361 (PubChem CID 159800361) has the molecular formula C76H97BF6N16NaO11S2 and a molecular weight of 1622.64 g/mol.

Molecular Properties

Compound NameCID 159800361
PubChem CID159800361
Molecular FormulaC76H97BF6N16NaO11S2
Molecular Weight1622.64 g/mol
Exact Mass1621.69
IUPAC Name—
SMILESCC(=O)OOC(C)=O.COc1ccc2c(cc(C#N)n2CCN2CCN(C(=O)OC(C)(C)C)CC2)c1C.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)OC(C)(C)C)CC1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C35H43F3N8O2S.C22H30N4O3.C13H15F3N4S.C4H6O4.C2H3BO2.Na/c1-23-24(21-44-9-7-25(8-10-44)42-31-29-18-27(19-35(36,37)38)49-32(29)41-22-40-31)5-6-30-28(23)17-26(20-39)46(30)16-13-43-11-14-45(15-12-43)33(47)48-34(2,3)4;1-16-18-14-17(15-23)26(19(18)6-7-20(16)28-5)13-10-24-8-11-25(12-9-24)21(27)29-22(2,3)4;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-3(5)7-8-4(2)6;1-2(4)5-3;/h5-6,17-18,22,25H,7-16,19,21H2,1-4H3,(H,40,41,42);6-7,14H,8-13H2,1-5H3;5,7-8,17H,1-4,6H2,(H,18,19,20);1-2H3;1H3;/q;;;;-1;+1
InChIKeyGOFXZTOIZWXSIW-UHFFFAOYSA-N
XLogP9.57
TPSA302.02 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001622.64
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

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 159800361?
The IUPAC name of CID 159800361 (CID 159800361) is not available.
What is the SMILES notation for CID 159800361?
The canonical SMILES for CID 159800361 is CC(=O)OOC(C)=O.COc1ccc2c(cc(C#N)n2CCN2CCN(C(=O)OC(C)(C)C)CC2)c1C.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)OC(C)(C)C)CC1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 159800361?
The InChIKey is GOFXZTOIZWXSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N8O2S.C22H30N4O3.C13H15F3N4S.C4H6O4.C2H3BO2.Na/c1-23-24(21-44-9-7-25(8-10-44)42-31-29-18-27(19-35(36,37)38)49-32(29)41-22-40-31)5-6-30-28(23)17-26(20-39)46(30)16-13-43-11-14-45(15-12-43)33(47)48-34(2,3)4;1-16-18-14-17(15-23)26(19(18)6-7-20(16)28-5)13-10-24-8-11-25(12-9-24)21(27)29-22(2,3)4;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-3(5)7-8-4(2)6;1-2(4)5-3;/h5-6,17-18,22,25H,7-16,19,21H2,1-4H3,(H,40,41,42);6-7,14H,8-13H2,1-5H3;5,7-8,17H,1-4,6H2,(H,18,19,20);1-2H3;1H3;/q;;;;-1;+1.
What are the key properties of CID 159800361?
CID 159800361 has a molecular weight of 1622.64 g/mol, XLogP of 9.57, 15 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159800361 is sourced from PubChem (CID 159800361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).