CID 160514909

C140H198ClFMgN9NaO21Si2 — CID 160514909

IUPAC—
SMILESC.C1CCOC1.CCCCCCCC.CCCCCCCC.CCO.CCO.COC(=O)c1cc2c([nH]1)CCC/C2=C/c1ccccc1.COC(=O)c1cc2c([nH]1)CCCC2=O.COC(=O)c1cc2c([nH]1)CCCC2Cc1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCC/C2=C/c1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCCC2=O.N#Cc1cc2c([nH]1)CCCC2=O.NF.O=C(O)c1cc2c([nH]1)CCCC2Cc1ccccc1.[CH2-]c1ccccc1.[Cl-].[Mg+2].[Na+].[OH-]
InChIInChI=1S/C23H31NO3Si.C17H19NO2.C17H17NO2.C16H25NO4Si.C16H17NO2.C10H11NO3.C9H8N2O.2C8H18.C7H7.C4H8O.2C2H6O.CH4.ClH.FH2N.Mg.Na.H2O/c1-26-23(25)22-16-20-19(15-18-9-6-5-7-10-18)11-8-12-21(20)24(22)17-27-13-14-28(2,3)4;2*1-20-17(19)16-11-14-13(8-5-9-15(14)18-16)10-12-6-3-2-4-7-12;1-20-16(19)14-10-12-13(6-5-7-15(12)18)17(14)11-21-8-9-22(2,3)4;18-16(19)15-10-13-12(7-4-8-14(13)17-15)9-11-5-2-1-3-6-11;1-14-10(13)8-5-6-7(11-8)3-2-4-9(6)12;10-5-6-4-7-8(11-6)2-1-3-9(7)12;2*1-3-5-7-8-6-4-2;1-7-5-3-2-4-6-7;1-2-4-5-3-1;2*1-2-3;;;1-2;;;/h5-7,9-10,15-16H,8,11-14,17H2,1-4H3;2-4,6-7,11,13,18H,5,8-10H2,1H3;2-4,6-7,10-11,18H,5,8-9H2,1H3;10H,5-9,11H2,1-4H3;1-3,5-6,10,12,17H,4,7-9H2,(H,18,19);5,11H,2-4H2,1H3;4,11H,1-3H2;2*3-8H2,1-2H3;2-6H,1H2;1-4H2;2*3H,2H2,1H3;1H4;1H;2H2;;;1H2/q;;;;;;;;;-1;;;;;;;+2;+1;/p-2/b19-15-;;13-10-;;;;;;;;;;;;;;;;
InChIKeyNITFPEOPJDPCJI-FUXOHSPKSA-L
MW2501.08 g/mol
LogP25.13
Rot. Bonds32

About CID 160514909

CID 160514909 (PubChem CID 160514909) has the molecular formula C140H198ClFMgN9NaO21Si2 and a molecular weight of 2501.08 g/mol.

Molecular Properties

Compound NameCID 160514909
PubChem CID160514909
Molecular FormulaC140H198ClFMgN9NaO21Si2
Molecular Weight2501.08 g/mol
Exact Mass2498.37
IUPAC Name—
SMILESC.C1CCOC1.CCCCCCCC.CCCCCCCC.CCO.CCO.COC(=O)c1cc2c([nH]1)CCC/C2=C/c1ccccc1.COC(=O)c1cc2c([nH]1)CCCC2=O.COC(=O)c1cc2c([nH]1)CCCC2Cc1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCC/C2=C/c1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCCC2=O.N#Cc1cc2c([nH]1)CCCC2=O.NF.O=C(O)c1cc2c([nH]1)CCCC2Cc1ccccc1.[CH2-]c1ccccc1.[Cl-].[Mg+2].[Na+].[OH-]
InChIInChI=1S/C23H31NO3Si.C17H19NO2.C17H17NO2.C16H25NO4Si.C16H17NO2.C10H11NO3.C9H8N2O.2C8H18.C7H7.C4H8O.2C2H6O.CH4.ClH.FH2N.Mg.Na.H2O/c1-26-23(25)22-16-20-19(15-18-9-6-5-7-10-18)11-8-12-21(20)24(22)17-27-13-14-28(2,3)4;2*1-20-17(19)16-11-14-13(8-5-9-15(14)18-16)10-12-6-3-2-4-7-12;1-20-16(19)14-10-12-13(6-5-7-15(12)18)17(14)11-21-8-9-22(2,3)4;18-16(19)15-10-13-12(7-4-8-14(13)17-15)9-11-5-2-1-3-6-11;1-14-10(13)8-5-6-7(11-8)3-2-4-9(6)12;10-5-6-4-7-8(11-6)2-1-3-9(7)12;2*1-3-5-7-8-6-4-2;1-7-5-3-2-4-6-7;1-2-4-5-3-1;2*1-2-3;;;1-2;;;/h5-7,9-10,15-16H,8,11-14,17H2,1-4H3;2-4,6-7,11,13,18H,5,8-10H2,1H3;2-4,6-7,10-11,18H,5,8-9H2,1H3;10H,5-9,11H2,1-4H3;1-3,5-6,10,12,17H,4,7-9H2,(H,18,19);5,11H,2-4H2,1H3;4,11H,1-3H2;2*3-8H2,1-2H3;2-6H,1H2;1-4H2;2*3H,2H2,1H3;1H4;1H;2H2;;;1H2/q;;;;;;;;;-1;;;;;;;+2;+1;/p-2/b19-15-;;13-10-;;;;;;;;;;;;;;;;
InChIKeyNITFPEOPJDPCJI-FUXOHSPKSA-L
XLogP25.13
TPSA456.78 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002501.08
LogP ≤ 525.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160514909?
The IUPAC name of CID 160514909 (CID 160514909) is not available.
What is the SMILES notation for CID 160514909?
The canonical SMILES for CID 160514909 is C.C1CCOC1.CCCCCCCC.CCCCCCCC.CCO.CCO.COC(=O)c1cc2c([nH]1)CCC/C2=C/c1ccccc1.COC(=O)c1cc2c([nH]1)CCCC2=O.COC(=O)c1cc2c([nH]1)CCCC2Cc1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCC/C2=C/c1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCCC2=O.N#Cc1cc2c([nH]1)CCCC2=O.NF.O=C(O)c1cc2c([nH]1)CCCC2Cc1ccccc1.[CH2-]c1ccccc1.[Cl-].[Mg+2].[Na+].[OH-].
What is the InChIKey of CID 160514909?
The InChIKey is NITFPEOPJDPCJI-FUXOHSPKSA-L. The full InChI is InChI=1S/C23H31NO3Si.C17H19NO2.C17H17NO2.C16H25NO4Si.C16H17NO2.C10H11NO3.C9H8N2O.2C8H18.C7H7.C4H8O.2C2H6O.CH4.ClH.FH2N.Mg.Na.H2O/c1-26-23(25)22-16-20-19(15-18-9-6-5-7-10-18)11-8-12-21(20)24(22)17-27-13-14-28(2,3)4;2*1-20-17(19)16-11-14-13(8-5-9-15(14)18-16)10-12-6-3-2-4-7-12;1-20-16(19)14-10-12-13(6-5-7-15(12)18)17(14)11-21-8-9-22(2,3)4;18-16(19)15-10-13-12(7-4-8-14(13)17-15)9-11-5-2-1-3-6-11;1-14-10(13)8-5-6-7(11-8)3-2-4-9(6)12;10-5-6-4-7-8(11-6)2-1-3-9(7)12;2*1-3-5-7-8-6-4-2;1-7-5-3-2-4-6-7;1-2-4-5-3-1;2*1-2-3;;;1-2;;;/h5-7,9-10,15-16H,8,11-14,17H2,1-4H3;2-4,6-7,11,13,18H,5,8-10H2,1H3;2-4,6-7,10-11,18H,5,8-9H2,1H3;10H,5-9,11H2,1-4H3;1-3,5-6,10,12,17H,4,7-9H2,(H,18,19);5,11H,2-4H2,1H3;4,11H,1-3H2;2*3-8H2,1-2H3;2-6H,1H2;1-4H2;2*3H,2H2,1H3;1H4;1H;2H2;;;1H2/q;;;;;;;;;-1;;;;;;;+2;+1;/p-2/b19-15-;;13-10-;;;;;;;;;;;;;;;;.
What are the key properties of CID 160514909?
CID 160514909 has a molecular weight of 2501.08 g/mol, XLogP of 25.13, 32 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160514909 is sourced from PubChem (CID 160514909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).