CID 157260719

C125H139Cl3Cu2F5IN42O7 — CID 157260719

IUPAC—
SMILESC.C.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCCC3)cn2)n1.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCCC3)cn2)n1.CC(C)n1nnnc1-c1cccc(NCc2cc(-n3cnc(C4CC4)c3)c(F)cn2)n1.CCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(F)cn1.Fc1cnc(Cl)cc1-n1cnc(C2CC2)c1.Fc1cnc(Cl)cc1I.NCl.O=C(O)c1cc(-n2cnc(C3CC3)c2)c(F)cn1.O=[Cu].[Cu].c1ncc(C2CC2)[nH]1
InChIInChI=1S/2C26H30N10O.C21H22FN9.C16H18FN3O2.C12H10FN3O2.C11H9ClFN3.C6H8N2.C5H2ClFIN.2CH4.ClH2N.2Cu.O/c2*1-17(2)36-25(31-32-33-36)19-7-6-8-24(29-19)30-26(37)20-13-22(35-15-21(28-16-35)18-9-10-18)23(14-27-20)34-11-4-3-5-12-34;1-13(2)31-21(27-28-29-31)17-4-3-5-20(26-17)24-9-15-8-19(16(22)10-23-15)30-11-18(25-12-30)14-6-7-14;1-2-3-6-22-16(21)13-7-15(12(17)8-18-13)20-9-14(19-10-20)11-4-5-11;13-8-4-14-9(12(17)18)3-11(8)16-5-10(15-6-16)7-1-2-7;12-11-3-10(8(13)4-14-11)16-5-9(15-6-16)7-1-2-7;1-2-5(1)6-3-7-4-8-6;6-5-1-4(8)3(7)2-9-5;;;1-2;;;/h2*6-8,13-18H,3-5,9-12H2,1-2H3,(H,29,30,37);3-5,8,10-14H,6-7,9H2,1-2H3,(H,24,26);7-11H,2-6H2,1H3;3-7H,1-2H2,(H,17,18);3-7H,1-2H2;3-5H,1-2H2,(H,7,8);1-2H;2*1H4;2H2;;;
InChIKeyPXRFHWAEONOEMB-UHFFFAOYSA-N
MW2797.12 g/mol
LogP24.73
Rot. Bonds33

About CID 157260719

CID 157260719 (PubChem CID 157260719) has the molecular formula C125H139Cl3Cu2F5IN42O7 and a molecular weight of 2797.12 g/mol.

Molecular Properties

Compound NameCID 157260719
PubChem CID157260719
Molecular FormulaC125H139Cl3Cu2F5IN42O7
Molecular Weight2797.12 g/mol
Exact Mass2792.84
IUPAC Name—
SMILESC.C.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCCC3)cn2)n1.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCCC3)cn2)n1.CC(C)n1nnnc1-c1cccc(NCc2cc(-n3cnc(C4CC4)c3)c(F)cn2)n1.CCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(F)cn1.Fc1cnc(Cl)cc1-n1cnc(C2CC2)c1.Fc1cnc(Cl)cc1I.NCl.O=C(O)c1cc(-n2cnc(C3CC3)c2)c(F)cn1.O=[Cu].[Cu].c1ncc(C2CC2)[nH]1
InChIInChI=1S/2C26H30N10O.C21H22FN9.C16H18FN3O2.C12H10FN3O2.C11H9ClFN3.C6H8N2.C5H2ClFIN.2CH4.ClH2N.2Cu.O/c2*1-17(2)36-25(31-32-33-36)19-7-6-8-24(29-19)30-26(37)20-13-22(35-15-21(28-16-35)18-9-10-18)23(14-27-20)34-11-4-3-5-12-34;1-13(2)31-21(27-28-29-31)17-4-3-5-20(26-17)24-9-15-8-19(16(22)10-23-15)30-11-18(25-12-30)14-6-7-14;1-2-3-6-22-16(21)13-7-15(12(17)8-18-13)20-9-14(19-10-20)11-4-5-11;13-8-4-14-9(12(17)18)3-11(8)16-5-10(15-6-16)7-1-2-7;12-11-3-10(8(13)4-14-11)16-5-9(15-6-16)7-1-2-7;1-2-5(1)6-3-7-4-8-6;6-5-1-4(8)3(7)2-9-5;;;1-2;;;/h2*6-8,13-18H,3-5,9-12H2,1-2H3,(H,29,30,37);3-5,8,10-14H,6-7,9H2,1-2H3,(H,24,26);7-11H,2-6H2,1H3;3-7H,1-2H2,(H,17,18);3-7H,1-2H2;3-5H,1-2H2,(H,7,8);1-2H;2*1H4;2H2;;;
InChIKeyPXRFHWAEONOEMB-UHFFFAOYSA-N
XLogP24.73
TPSA578.70 Ų
H-Bond Donors6
H-Bond Acceptors45
Rotatable Bonds33
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002797.12
LogP ≤ 524.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157260719?
The IUPAC name of CID 157260719 (CID 157260719) is not available.
What is the SMILES notation for CID 157260719?
The canonical SMILES for CID 157260719 is C.C.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCCC3)cn2)n1.CC(C)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCCCC3)cn2)n1.CC(C)n1nnnc1-c1cccc(NCc2cc(-n3cnc(C4CC4)c3)c(F)cn2)n1.CCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(F)cn1.Fc1cnc(Cl)cc1-n1cnc(C2CC2)c1.Fc1cnc(Cl)cc1I.NCl.O=C(O)c1cc(-n2cnc(C3CC3)c2)c(F)cn1.O=[Cu].[Cu].c1ncc(C2CC2)[nH]1.
What is the InChIKey of CID 157260719?
The InChIKey is PXRFHWAEONOEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H30N10O.C21H22FN9.C16H18FN3O2.C12H10FN3O2.C11H9ClFN3.C6H8N2.C5H2ClFIN.2CH4.ClH2N.2Cu.O/c2*1-17(2)36-25(31-32-33-36)19-7-6-8-24(29-19)30-26(37)20-13-22(35-15-21(28-16-35)18-9-10-18)23(14-27-20)34-11-4-3-5-12-34;1-13(2)31-21(27-28-29-31)17-4-3-5-20(26-17)24-9-15-8-19(16(22)10-23-15)30-11-18(25-12-30)14-6-7-14;1-2-3-6-22-16(21)13-7-15(12(17)8-18-13)20-9-14(19-10-20)11-4-5-11;13-8-4-14-9(12(17)18)3-11(8)16-5-10(15-6-16)7-1-2-7;12-11-3-10(8(13)4-14-11)16-5-9(15-6-16)7-1-2-7;1-2-5(1)6-3-7-4-8-6;6-5-1-4(8)3(7)2-9-5;;;1-2;;;/h2*6-8,13-18H,3-5,9-12H2,1-2H3,(H,29,30,37);3-5,8,10-14H,6-7,9H2,1-2H3,(H,24,26);7-11H,2-6H2,1H3;3-7H,1-2H2,(H,17,18);3-7H,1-2H2;3-5H,1-2H2,(H,7,8);1-2H;2*1H4;2H2;;;.
What are the key properties of CID 157260719?
CID 157260719 has a molecular weight of 2797.12 g/mol, XLogP of 24.73, 33 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157260719 is sourced from PubChem (CID 157260719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).