CID 157133639

C106H115BCl6F18N23NaO17PS6 — CID 157133639

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc3sc(CC(F)(F)F)cc23)CC1.COc1ccc2c(c1C)CC(C#N)=N2.Cc1c(CN2CCC(Nc3[nH]c(=O)nc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(Cl)nc(Cl)nc2s1.NC(=O)c1cc(CC(F)(F)F)sc1N.O=C1Cc2sc(CC(F)(F)F)cc2C(=O)N1.O=P(Cl)(Cl)Cl.O=c1nc2sc(CC(F)(F)F)cc2c(NC2CCNCC2)[nH]1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C24H23F3N6OS.C18H22ClF3N4O2S.C13H15F3N4OS.C11H10N2O.C10H20N2O2.C9H6F3NO2S.C8H3Cl2F3N2S.C7H7F3N2OS.C4H6O4.C2H3BO2.Cl3OP.Na/c1-13-14(2-3-20-18(13)8-16(11-28)29-20)12-33-6-4-15(5-7-33)30-21-19-9-17(10-24(25,26)27)35-22(19)32-23(34)31-21;1-17(2,3)28-16(27)26-6-4-10(5-7-26)23-13-12-8-11(9-18(20,21)22)29-14(12)25-15(19)24-13;14-13(15,16)6-8-5-9-10(18-7-1-3-17-4-2-7)19-12(21)20-11(9)22-8;1-7-9-5-8(6-12)13-10(9)3-4-11(7)14-2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;10-9(11,12)3-4-1-5-6(16-4)2-7(14)13-8(5)15;9-5-4-1-3(2-8(11,12)13)16-6(4)15-7(10)14-5;8-7(9,10)2-3-1-4(5(11)13)6(12)14-3;1-3(5)7-8-4(2)6;1-2(4)5-3;1-5(2,3)4;/h2-3,8-9,15,29H,4-7,10,12H2,1H3,(H2,30,31,32,34);8,10H,4-7,9H2,1-3H3,(H,23,24,25);5,7,17H,1-4,6H2,(H2,18,19,20,21);3-4H,5H2,1-2H3;8H,4-7,11H2,1-3H3;1H,2-3H2,(H,13,14,15);1H,2H2;1H,2,12H2,(H2,11,13);1-2H3;1H3;;/q;;;;;;;;;-1;;+1
InChIKeyHIFLLUQWKVYOJQ-UHFFFAOYSA-N
MW2795.09 g/mol
LogP22.62
Rot. Bonds16

About CID 157133639

CID 157133639 (PubChem CID 157133639) has the molecular formula C106H115BCl6F18N23NaO17PS6 and a molecular weight of 2795.09 g/mol.

Molecular Properties

Compound NameCID 157133639
PubChem CID157133639
Molecular FormulaC106H115BCl6F18N23NaO17PS6
Molecular Weight2795.09 g/mol
Exact Mass2790.47
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc3sc(CC(F)(F)F)cc23)CC1.COc1ccc2c(c1C)CC(C#N)=N2.Cc1c(CN2CCC(Nc3[nH]c(=O)nc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(Cl)nc(Cl)nc2s1.NC(=O)c1cc(CC(F)(F)F)sc1N.O=C1Cc2sc(CC(F)(F)F)cc2C(=O)N1.O=P(Cl)(Cl)Cl.O=c1nc2sc(CC(F)(F)F)cc2c(NC2CCNCC2)[nH]1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C24H23F3N6OS.C18H22ClF3N4O2S.C13H15F3N4OS.C11H10N2O.C10H20N2O2.C9H6F3NO2S.C8H3Cl2F3N2S.C7H7F3N2OS.C4H6O4.C2H3BO2.Cl3OP.Na/c1-13-14(2-3-20-18(13)8-16(11-28)29-20)12-33-6-4-15(5-7-33)30-21-19-9-17(10-24(25,26)27)35-22(19)32-23(34)31-21;1-17(2,3)28-16(27)26-6-4-10(5-7-26)23-13-12-8-11(9-18(20,21)22)29-14(12)25-15(19)24-13;14-13(15,16)6-8-5-9-10(18-7-1-3-17-4-2-7)19-12(21)20-11(9)22-8;1-7-9-5-8(6-12)13-10(9)3-4-11(7)14-2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;10-9(11,12)3-4-1-5-6(16-4)2-7(14)13-8(5)15;9-5-4-1-3(2-8(11,12)13)16-6(4)15-7(10)14-5;8-7(9,10)2-3-1-4(5(11)13)6(12)14-3;1-3(5)7-8-4(2)6;1-2(4)5-3;1-5(2,3)4;/h2-3,8-9,15,29H,4-7,10,12H2,1H3,(H2,30,31,32,34);8,10H,4-7,9H2,1-3H3,(H,23,24,25);5,7,17H,1-4,6H2,(H2,18,19,20,21);3-4H,5H2,1-2H3;8H,4-7,11H2,1-3H3;1H,2-3H2,(H,13,14,15);1H,2H2;1H,2,12H2,(H2,11,13);1-2H3;1H3;;/q;;;;;;;;;-1;;+1
InChIKeyHIFLLUQWKVYOJQ-UHFFFAOYSA-N
XLogP22.62
TPSA575.73 Ų
H-Bond Donors11
H-Bond Acceptors39
Rotatable Bonds16
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002795.09
LogP ≤ 522.62
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1039

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157133639?
The IUPAC name of CID 157133639 (CID 157133639) is not available.
What is the SMILES notation for CID 157133639?
The canonical SMILES for CID 157133639 is CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc3sc(CC(F)(F)F)cc23)CC1.COc1ccc2c(c1C)CC(C#N)=N2.Cc1c(CN2CCC(Nc3[nH]c(=O)nc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(Cl)nc(Cl)nc2s1.NC(=O)c1cc(CC(F)(F)F)sc1N.O=C1Cc2sc(CC(F)(F)F)cc2C(=O)N1.O=P(Cl)(Cl)Cl.O=c1nc2sc(CC(F)(F)F)cc2c(NC2CCNCC2)[nH]1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 157133639?
The InChIKey is HIFLLUQWKVYOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6OS.C18H22ClF3N4O2S.C13H15F3N4OS.C11H10N2O.C10H20N2O2.C9H6F3NO2S.C8H3Cl2F3N2S.C7H7F3N2OS.C4H6O4.C2H3BO2.Cl3OP.Na/c1-13-14(2-3-20-18(13)8-16(11-28)29-20)12-33-6-4-15(5-7-33)30-21-19-9-17(10-24(25,26)27)35-22(19)32-23(34)31-21;1-17(2,3)28-16(27)26-6-4-10(5-7-26)23-13-12-8-11(9-18(20,21)22)29-14(12)25-15(19)24-13;14-13(15,16)6-8-5-9-10(18-7-1-3-17-4-2-7)19-12(21)20-11(9)22-8;1-7-9-5-8(6-12)13-10(9)3-4-11(7)14-2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;10-9(11,12)3-4-1-5-6(16-4)2-7(14)13-8(5)15;9-5-4-1-3(2-8(11,12)13)16-6(4)15-7(10)14-5;8-7(9,10)2-3-1-4(5(11)13)6(12)14-3;1-3(5)7-8-4(2)6;1-2(4)5-3;1-5(2,3)4;/h2-3,8-9,15,29H,4-7,10,12H2,1H3,(H2,30,31,32,34);8,10H,4-7,9H2,1-3H3,(H,23,24,25);5,7,17H,1-4,6H2,(H2,18,19,20,21);3-4H,5H2,1-2H3;8H,4-7,11H2,1-3H3;1H,2-3H2,(H,13,14,15);1H,2H2;1H,2,12H2,(H2,11,13);1-2H3;1H3;;/q;;;;;;;;;-1;;+1.
What are the key properties of CID 157133639?
CID 157133639 has a molecular weight of 2795.09 g/mol, XLogP of 22.62, 16 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157133639 is sourced from PubChem (CID 157133639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).