CID 159557231

C163H189B2Br7F10N31NaO39PS2 — CID 159557231

IUPAC—
SMILESCC(C)(C)OC(=O)NCCCCO.CC=Nc1cccc(C(=O)C/N=C/N(C)C)n1.CCN(CC)CC.COC(=O)c1cc(Br)c(F)cc1O.COC(=O)c1cc(Br)c(F)cc1OCCCCN.COC(=O)c1cc(Br)c(F)cc1OCCCCNC(=O)OC(C)(C)C.COC(=O)c1cc(Br)c(F)cc1OCCCCn1cnnc1-c1cccc(NC=O)n1.Nc1cccc(-c2nncn2CCCCOc2cc(F)c(Br)cc2C(=O)O)n1.O=C(O)c1cc(Br)c(F)cc1O.O=C(O)c1ccc(F)cc1O.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(-c3ccncc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(Br)cc21.O=S(=O)(O)O.OB(O)c1ccncc1.[2H]CF.[3H]P([3H])[3H].[B]=NS.[Na+].[OH-]
InChIInChI=1S/C23H19FN6O2.C20H19BrFN5O4.C18H17BrFN5O3.C18H15BrFN5O2.C17H23BrFNO5.C12H15BrFNO3.C12H16N4O.C9H19NO3.C8H6BrFO3.C7H4BrFO3.C7H5FO3.C6H15N.C5H6BNO2.CH3F.BHNS.Na.H2O4S.H2O.H3P/c24-18-13-20-17(12-16(18)15-6-8-25-9-7-15)23(31)28-21-5-3-4-19(27-21)22-29-26-14-30(22)10-1-2-11-32-20;1-30-20(29)13-9-14(21)15(22)10-17(13)31-8-3-2-7-27-11-24-26-19(27)16-5-4-6-18(25-16)23-12-28;19-12-8-11(18(26)27)15(9-13(12)20)28-7-2-1-6-25-10-22-24-17(25)14-4-3-5-16(21)23-14;19-12-8-11-15(9-13(12)20)27-7-2-1-6-25-10-21-24-17(25)14-4-3-5-16(22-14)23-18(11)26;1-17(2,3)25-16(22)20-7-5-6-8-24-14-10-13(19)12(18)9-11(14)15(21)23-4;1-17-12(16)8-6-9(13)10(14)7-11(8)18-5-3-2-4-15;1-4-14-12-7-5-6-10(15-12)11(17)8-13-9-16(2)3;1-9(2,3)13-8(12)10-6-4-5-7-11;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-4-1-3(7(11)12)6(10)2-5(4)9;8-4-1-2-5(7(10)11)6(9)3-4;1-4-7(5-2)6-3;8-6(9)5-1-3-7-4-2-5;1-2;1-2-3;;1-5(2,3)4;;/h3-9,12-14H,1-2,10-11H2,(H,27,28,31);4-6,9-12H,2-3,7-8H2,1H3,(H,23,25,28);3-5,8-10H,1-2,6-7H2,(H2,21,23)(H,26,27);3-5,8-10H,1-2,6-7H2,(H,22,23,26);9-10H,5-8H2,1-4H3,(H,20,22);6-7H,2-5,15H2,1H3;4-7,9H,8H2,1-3H3;11H,4-7H2,1-3H3,(H,10,12);2-3,11H,1H3;1-2,10H,(H,11,12);1-3,9H,(H,10,11);4-6H2,1-3H3;1-4,8-9H;1H3;3H;;(H2,1,2,3,4);1H2;1H3/q;;;;;;;;;;;;;;;+1;;;/p-1/b;;;;;;13-9+,14-4?;;;;;;;;;;;;/i;;;;;;;;;;;;;1D;;;;;1T3
InChIKeyPINFIVNRLOWPOH-GNRPYQHASA-M
MW4102.54 g/mol
LogP26.29
Rot. Bonds48

About CID 159557231

CID 159557231 (PubChem CID 159557231) has the molecular formula C163H189B2Br7F10N31NaO39PS2 and a molecular weight of 4102.54 g/mol.

Molecular Properties

Compound NameCID 159557231
PubChem CID159557231
Molecular FormulaC163H189B2Br7F10N31NaO39PS2
Molecular Weight4102.54 g/mol
Exact Mass4093.75
IUPAC Name—
SMILESCC(C)(C)OC(=O)NCCCCO.CC=Nc1cccc(C(=O)C/N=C/N(C)C)n1.CCN(CC)CC.COC(=O)c1cc(Br)c(F)cc1O.COC(=O)c1cc(Br)c(F)cc1OCCCCN.COC(=O)c1cc(Br)c(F)cc1OCCCCNC(=O)OC(C)(C)C.COC(=O)c1cc(Br)c(F)cc1OCCCCn1cnnc1-c1cccc(NC=O)n1.Nc1cccc(-c2nncn2CCCCOc2cc(F)c(Br)cc2C(=O)O)n1.O=C(O)c1cc(Br)c(F)cc1O.O=C(O)c1ccc(F)cc1O.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(-c3ccncc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(Br)cc21.O=S(=O)(O)O.OB(O)c1ccncc1.[2H]CF.[3H]P([3H])[3H].[B]=NS.[Na+].[OH-]
InChIInChI=1S/C23H19FN6O2.C20H19BrFN5O4.C18H17BrFN5O3.C18H15BrFN5O2.C17H23BrFNO5.C12H15BrFNO3.C12H16N4O.C9H19NO3.C8H6BrFO3.C7H4BrFO3.C7H5FO3.C6H15N.C5H6BNO2.CH3F.BHNS.Na.H2O4S.H2O.H3P/c24-18-13-20-17(12-16(18)15-6-8-25-9-7-15)23(31)28-21-5-3-4-19(27-21)22-29-26-14-30(22)10-1-2-11-32-20;1-30-20(29)13-9-14(21)15(22)10-17(13)31-8-3-2-7-27-11-24-26-19(27)16-5-4-6-18(25-16)23-12-28;19-12-8-11(18(26)27)15(9-13(12)20)28-7-2-1-6-25-10-22-24-17(25)14-4-3-5-16(21)23-14;19-12-8-11-15(9-13(12)20)27-7-2-1-6-25-10-21-24-17(25)14-4-3-5-16(22-14)23-18(11)26;1-17(2,3)25-16(22)20-7-5-6-8-24-14-10-13(19)12(18)9-11(14)15(21)23-4;1-17-12(16)8-6-9(13)10(14)7-11(8)18-5-3-2-4-15;1-4-14-12-7-5-6-10(15-12)11(17)8-13-9-16(2)3;1-9(2,3)13-8(12)10-6-4-5-7-11;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-4-1-3(7(11)12)6(10)2-5(4)9;8-4-1-2-5(7(10)11)6(9)3-4;1-4-7(5-2)6-3;8-6(9)5-1-3-7-4-2-5;1-2;1-2-3;;1-5(2,3)4;;/h3-9,12-14H,1-2,10-11H2,(H,27,28,31);4-6,9-12H,2-3,7-8H2,1H3,(H,23,25,28);3-5,8-10H,1-2,6-7H2,(H2,21,23)(H,26,27);3-5,8-10H,1-2,6-7H2,(H,22,23,26);9-10H,5-8H2,1-4H3,(H,20,22);6-7H,2-5,15H2,1H3;4-7,9H,8H2,1-3H3;11H,4-7H2,1-3H3,(H,10,12);2-3,11H,1H3;1-2,10H,(H,11,12);1-3,9H,(H,10,11);4-6H2,1-3H3;1-4,8-9H;1H3;3H;;(H2,1,2,3,4);1H2;1H3/q;;;;;;;;;;;;;;;+1;;;/p-1/b;;;;;;13-9+,14-4?;;;;;;;;;;;;/i;;;;;;;;;;;;;1D;;;;;1T3
InChIKeyPINFIVNRLOWPOH-GNRPYQHASA-M
XLogP26.29
TPSA988.16 Ų
H-Bond Donors19
H-Bond Acceptors60
Rotatable Bonds48
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004102.54
LogP ≤ 526.29
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159557231?
The IUPAC name of CID 159557231 (CID 159557231) is not available.
What is the SMILES notation for CID 159557231?
The canonical SMILES for CID 159557231 is CC(C)(C)OC(=O)NCCCCO.CC=Nc1cccc(C(=O)C/N=C/N(C)C)n1.CCN(CC)CC.COC(=O)c1cc(Br)c(F)cc1O.COC(=O)c1cc(Br)c(F)cc1OCCCCN.COC(=O)c1cc(Br)c(F)cc1OCCCCNC(=O)OC(C)(C)C.COC(=O)c1cc(Br)c(F)cc1OCCCCn1cnnc1-c1cccc(NC=O)n1.Nc1cccc(-c2nncn2CCCCOc2cc(F)c(Br)cc2C(=O)O)n1.O=C(O)c1cc(Br)c(F)cc1O.O=C(O)c1ccc(F)cc1O.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(-c3ccncc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(Br)cc21.O=S(=O)(O)O.OB(O)c1ccncc1.[2H]CF.[3H]P([3H])[3H].[B]=NS.[Na+].[OH-].
What is the InChIKey of CID 159557231?
The InChIKey is PINFIVNRLOWPOH-GNRPYQHASA-M. The full InChI is InChI=1S/C23H19FN6O2.C20H19BrFN5O4.C18H17BrFN5O3.C18H15BrFN5O2.C17H23BrFNO5.C12H15BrFNO3.C12H16N4O.C9H19NO3.C8H6BrFO3.C7H4BrFO3.C7H5FO3.C6H15N.C5H6BNO2.CH3F.BHNS.Na.H2O4S.H2O.H3P/c24-18-13-20-17(12-16(18)15-6-8-25-9-7-15)23(31)28-21-5-3-4-19(27-21)22-29-26-14-30(22)10-1-2-11-32-20;1-30-20(29)13-9-14(21)15(22)10-17(13)31-8-3-2-7-27-11-24-26-19(27)16-5-4-6-18(25-16)23-12-28;19-12-8-11(18(26)27)15(9-13(12)20)28-7-2-1-6-25-10-22-24-17(25)14-4-3-5-16(21)23-14;19-12-8-11-15(9-13(12)20)27-7-2-1-6-25-10-21-24-17(25)14-4-3-5-16(22-14)23-18(11)26;1-17(2,3)25-16(22)20-7-5-6-8-24-14-10-13(19)12(18)9-11(14)15(21)23-4;1-17-12(16)8-6-9(13)10(14)7-11(8)18-5-3-2-4-15;1-4-14-12-7-5-6-10(15-12)11(17)8-13-9-16(2)3;1-9(2,3)13-8(12)10-6-4-5-7-11;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-4-1-3(7(11)12)6(10)2-5(4)9;8-4-1-2-5(7(10)11)6(9)3-4;1-4-7(5-2)6-3;8-6(9)5-1-3-7-4-2-5;1-2;1-2-3;;1-5(2,3)4;;/h3-9,12-14H,1-2,10-11H2,(H,27,28,31);4-6,9-12H,2-3,7-8H2,1H3,(H,23,25,28);3-5,8-10H,1-2,6-7H2,(H2,21,23)(H,26,27);3-5,8-10H,1-2,6-7H2,(H,22,23,26);9-10H,5-8H2,1-4H3,(H,20,22);6-7H,2-5,15H2,1H3;4-7,9H,8H2,1-3H3;11H,4-7H2,1-3H3,(H,10,12);2-3,11H,1H3;1-2,10H,(H,11,12);1-3,9H,(H,10,11);4-6H2,1-3H3;1-4,8-9H;1H3;3H;;(H2,1,2,3,4);1H2;1H3/q;;;;;;;;;;;;;;;+1;;;/p-1/b;;;;;;13-9+,14-4?;;;;;;;;;;;;/i;;;;;;;;;;;;;1D;;;;;1T3.
What are the key properties of CID 159557231?
CID 159557231 has a molecular weight of 4102.54 g/mol, XLogP of 26.29, 48 rotatable bonds, 19 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159557231 is sourced from PubChem (CID 159557231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).