CID 162257766

C133H150BCl6F21N29NaO18PS7 — CID 162257766

IUPAC—
SMILESC.C.C.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.COc1ccc2[nH]c(C#N)cc2c1C.Cc1c(CN2CCC(Nc3[nH]c(=O)nc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.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/2C24H23F3N6OS.C18H22ClF3N4O2S.C13H15F3N4OS.C11H10N2O.C10H20N2O2.C9H6F3NO2S.C8H3Cl2F3N2S.C7H7F3N2OS.C4H6O4.C2H3BO2.3CH4.Cl3OP.Na/c2*1-13-14(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*2-3,8-9,15,29H,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);3-5,13H,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;3*1H4;;/q;;;;;;;;;;-1;;;;;+1
InChIKeyFVKLGUZQXDKVOT-UHFFFAOYSA-N
MW3343.77 g/mol
LogP29.56
Rot. Bonds21

About CID 162257766

CID 162257766 (PubChem CID 162257766) has the molecular formula C133H150BCl6F21N29NaO18PS7 and a molecular weight of 3343.77 g/mol.

Molecular Properties

Compound NameCID 162257766
PubChem CID162257766
Molecular FormulaC133H150BCl6F21N29NaO18PS7
Molecular Weight3343.77 g/mol
Exact Mass3338.73
IUPAC Name—
SMILESC.C.C.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.COc1ccc2[nH]c(C#N)cc2c1C.Cc1c(CN2CCC(Nc3[nH]c(=O)nc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.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/2C24H23F3N6OS.C18H22ClF3N4O2S.C13H15F3N4OS.C11H10N2O.C10H20N2O2.C9H6F3NO2S.C8H3Cl2F3N2S.C7H7F3N2OS.C4H6O4.C2H3BO2.3CH4.Cl3OP.Na/c2*1-13-14(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*2-3,8-9,15,29H,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);3-5,13H,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;3*1H4;;/q;;;;;;;;;;-1;;;;;+1
InChIKeyFVKLGUZQXDKVOT-UHFFFAOYSA-N
XLogP29.56
TPSA679.76 Ų
H-Bond Donors15
H-Bond Acceptors44
Rotatable Bonds21
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003343.77
LogP ≤ 529.56
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1044

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 162257766?
The IUPAC name of CID 162257766 (CID 162257766) is not available.
What is the SMILES notation for CID 162257766?
The canonical SMILES for CID 162257766 is C.C.C.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.COc1ccc2[nH]c(C#N)cc2c1C.Cc1c(CN2CCC(Nc3[nH]c(=O)nc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.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 162257766?
The InChIKey is FVKLGUZQXDKVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H23F3N6OS.C18H22ClF3N4O2S.C13H15F3N4OS.C11H10N2O.C10H20N2O2.C9H6F3NO2S.C8H3Cl2F3N2S.C7H7F3N2OS.C4H6O4.C2H3BO2.3CH4.Cl3OP.Na/c2*1-13-14(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*2-3,8-9,15,29H,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);3-5,13H,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;3*1H4;;/q;;;;;;;;;;-1;;;;;+1.
What are the key properties of CID 162257766?
CID 162257766 has a molecular weight of 3343.77 g/mol, XLogP of 29.56, 21 rotatable bonds, 15 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162257766 is sourced from PubChem (CID 162257766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).