CID 159118849

C130H138BCl6F21N29NaO18PS7 — CID 159118849

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.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.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;;/q;;;;;;;;;;-1;;+1

InChIKeyLIEHBVVBLHKYBP-UHFFFAOYSA-N

MW3295.64 g/mol

LogP27.65

Rot. Bonds21

About CID 159118849

CID 159118849 (PubChem CID 159118849) has the molecular formula C130H138BCl6F21N29NaO18PS7 and a molecular weight of 3295.64 g/mol.

Molecular Properties

Compound Name	CID 159118849
PubChem CID	159118849
Molecular Formula	C130H138BCl6F21N29NaO18PS7
Molecular Weight	3295.64 g/mol
Exact Mass	3290.63
IUPAC Name	—
SMILES	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+]
InChI	InChI=1S/2C24H23F3N6OS.C18H22ClF3N4O2S.C13H15F3N4OS.C11H10N2O.C10H20N2O2.C9H6F3NO2S.C8H3Cl2F3N2S.C7H7F3N2OS.C4H6O4.C2H3BO2.Cl3OP.Na/c21-13-14(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;/h22-3,8-9,15,29H,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;;/q;;;;;;;;;;-1;;+1
InChIKey	LIEHBVVBLHKYBP-UHFFFAOYSA-N
XLogP	27.65
TPSA	679.76 Å²
H-Bond Donors	15
H-Bond Acceptors	44
Rotatable Bonds	21
Heavy Atoms	214
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3295.64
LogP ≤ 5	27.65
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	44

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159118849?

The IUPAC name of CID 159118849 (CID 159118849) is not available.

What is the SMILES notation for CID 159118849?

The canonical SMILES for CID 159118849 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.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 159118849?

The InChIKey is LIEHBVVBLHKYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H23F3N6OS.C18H22ClF3N4O2S.C13H15F3N4OS.C11H10N2O.C10H20N2O2.C9H6F3NO2S.C8H3Cl2F3N2S.C7H7F3N2OS.C4H6O4.C2H3BO2.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;;/q;;;;;;;;;;-1;;+1.

What are the key properties of CID 159118849?

CID 159118849 has a molecular weight of 3295.64 g/mol, XLogP of 27.65, 21 rotatable bonds, 15 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159118849 is sourced from PubChem (CID 159118849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).