CID 159149039

C157H196BF12N35NaO14S4 — CID 159149039

IUPAC—
SMILESCC(=O)OOC(C)=O.CCC(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.COc1ccc2[nH]c(C#N)cc2c1C.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.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCNCC1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.OCCN1CCCCC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C35H43F3N8O2S.C33H39F3N8OS.C30H35F3N8S.C22H30N4O3.C13H15F3N4S.C11H10N2O.C7H15NO.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;1-3-30(45)43-13-10-41(11-14-43)12-15-44-25(19-37)16-27-22(2)23(4-5-29(27)44)20-42-8-6-24(7-9-42)40-31-28-17-26(18-33(34,35)36)46-32(28)39-21-38-31;1-20-21(2-3-27-25(20)14-23(17-34)41(27)13-12-39-10-6-35-7-11-39)18-40-8-4-22(5-9-40)38-28-26-15-24(16-30(31,32)33)42-29(26)37-19-36-28;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;1-7-9-5-8(6-12)13-10(9)3-4-11(7)14-2;9-7-6-8-4-2-1-3-5-8;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);4-5,16-17,21,24H,3,6-15,18,20H2,1-2H3,(H,38,39,40);2-3,14-15,19,22,35H,4-13,16,18H2,1H3,(H,36,37,38);6-7,14H,8-13H2,1-5H3;5,7-8,17H,1-4,6H2,(H,18,19,20);3-5,13H,1-2H3;9H,1-7H2;1-2H3;1H3;/q;;;;;;;;-1;+1
InChIKeyXDEKEUPVGUGZHI-UHFFFAOYSA-N
MW3187.57 g/mol
LogP22.86
Rot. Bonds35

About CID 159149039

CID 159149039 (PubChem CID 159149039) has the molecular formula C157H196BF12N35NaO14S4 and a molecular weight of 3187.57 g/mol.

Molecular Properties

Compound NameCID 159149039
PubChem CID159149039
Molecular FormulaC157H196BF12N35NaO14S4
Molecular Weight3187.57 g/mol
Exact Mass3185.44
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CCC(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.COc1ccc2[nH]c(C#N)cc2c1C.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.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCNCC1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.OCCN1CCCCC1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C35H43F3N8O2S.C33H39F3N8OS.C30H35F3N8S.C22H30N4O3.C13H15F3N4S.C11H10N2O.C7H15NO.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;1-3-30(45)43-13-10-41(11-14-43)12-15-44-25(19-37)16-27-22(2)23(4-5-29(27)44)20-42-8-6-24(7-9-42)40-31-28-17-26(18-33(34,35)36)46-32(28)39-21-38-31;1-20-21(2-3-27-25(20)14-23(17-34)41(27)13-12-39-10-6-35-7-11-39)18-40-8-4-22(5-9-40)38-28-26-15-24(16-30(31,32)33)42-29(26)37-19-36-28;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;1-7-9-5-8(6-12)13-10(9)3-4-11(7)14-2;9-7-6-8-4-2-1-3-5-8;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);4-5,16-17,21,24H,3,6-15,18,20H2,1-2H3,(H,38,39,40);2-3,14-15,19,22,35H,4-13,16,18H2,1H3,(H,36,37,38);6-7,14H,8-13H2,1-5H3;5,7-8,17H,1-4,6H2,(H,18,19,20);3-5,13H,1-2H3;9H,1-7H2;1-2H3;1H3;/q;;;;;;;;-1;+1
InChIKeyXDEKEUPVGUGZHI-UHFFFAOYSA-N
XLogP22.86
TPSA552.66 Ų
H-Bond Donors8
H-Bond Acceptors49
Rotatable Bonds35
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003187.57
LogP ≤ 522.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1049

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 159149039?
The IUPAC name of CID 159149039 (CID 159149039) is not available.
What is the SMILES notation for CID 159149039?
The canonical SMILES for CID 159149039 is CC(=O)OOC(C)=O.CCC(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.COc1ccc2[nH]c(C#N)cc2c1C.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.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCNCC1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.OCCN1CCCCC1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 159149039?
The InChIKey is XDEKEUPVGUGZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N8O2S.C33H39F3N8OS.C30H35F3N8S.C22H30N4O3.C13H15F3N4S.C11H10N2O.C7H15NO.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;1-3-30(45)43-13-10-41(11-14-43)12-15-44-25(19-37)16-27-22(2)23(4-5-29(27)44)20-42-8-6-24(7-9-42)40-31-28-17-26(18-33(34,35)36)46-32(28)39-21-38-31;1-20-21(2-3-27-25(20)14-23(17-34)41(27)13-12-39-10-6-35-7-11-39)18-40-8-4-22(5-9-40)38-28-26-15-24(16-30(31,32)33)42-29(26)37-19-36-28;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;1-7-9-5-8(6-12)13-10(9)3-4-11(7)14-2;9-7-6-8-4-2-1-3-5-8;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);4-5,16-17,21,24H,3,6-15,18,20H2,1-2H3,(H,38,39,40);2-3,14-15,19,22,35H,4-13,16,18H2,1H3,(H,36,37,38);6-7,14H,8-13H2,1-5H3;5,7-8,17H,1-4,6H2,(H,18,19,20);3-5,13H,1-2H3;9H,1-7H2;1-2H3;1H3;/q;;;;;;;;-1;+1.
What are the key properties of CID 159149039?
CID 159149039 has a molecular weight of 3187.57 g/mol, XLogP of 22.86, 35 rotatable bonds, 8 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159149039 is sourced from PubChem (CID 159149039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).