CID 158402615

C124H139BCs2Li2N17O18 — CID 158402615

IUPAC—
SMILESCCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(OCCc3ccc4c(n3)CCCC4)cccc21.COC(=O)Cc1ccc2c(n1)CCCC2.COc1ccc(C(CC(=O)O)n2ncc3c(OCCc4ccc5c(n4)CCCC5)cccc32)cn1.O=CO[O-].OCCc1ccc2c(n1)CCCC2.Oc1cccc2c1C=NC2.[B].[Cs+].[Cs+].[H-].[H-].[Li+].[Li+].[OH-].c1cc(OCCc2ccc3c(n2)CCCC3)c2cn[nH]c2c1.c1cc(OCCc2ccc3c(n2)CCCC3)c2cn[nH]c2c1
InChIInChI=1S/C29H32N4O4.C27H28N4O4.2C18H19N3O.C12H15NO2.C11H15NO.C8H7NO.CH2O3.B.2Cs.2Li.H2O.2H/c1-3-36-29(34)17-26(21-12-14-28(35-2)30-18-21)33-25-9-6-10-27(23(25)19-31-33)37-16-15-22-13-11-20-7-4-5-8-24(20)32-22;1-34-26-12-10-19(16-28-26)24(15-27(32)33)31-23-7-4-8-25(21(23)17-29-31)35-14-13-20-11-9-18-5-2-3-6-22(18)30-20;2*1-2-5-16-13(4-1)8-9-14(20-16)10-11-22-18-7-3-6-17-15(18)12-19-21-17;1-15-12(14)8-10-7-6-9-4-2-3-5-11(9)13-10;13-8-7-10-6-5-9-3-1-2-4-11(9)12-10;10-8-3-1-2-6-4-9-5-7(6)8;2-1-4-3;;;;;;;;/h6,9-14,18-19,26H,3-5,7-8,15-17H2,1-2H3;4,7-12,16-17,24H,2-3,5-6,13-15H2,1H3,(H,32,33);2*3,6-9,12H,1-2,4-5,10-11H2,(H,19,21);6-7H,2-5,8H2,1H3;5-6,13H,1-4,7-8H2;1-3,5,10H,4H2;1,3H;;;;;;1H2;;/q;;;;;;;;;4*+1;;2*-1/p-2
InChIKeyRICKEDGKRWLTEC-UHFFFAOYSA-L
MW2446.08 g/mol
LogP6.81
Rot. Bonds32

About CID 158402615

CID 158402615 (PubChem CID 158402615) has the molecular formula C124H139BCs2Li2N17O18 and a molecular weight of 2446.08 g/mol.

Molecular Properties

Compound NameCID 158402615
PubChem CID158402615
Molecular FormulaC124H139BCs2Li2N17O18
Molecular Weight2446.08 g/mol
Exact Mass2444.90
IUPAC Name—
SMILESCCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(OCCc3ccc4c(n3)CCCC4)cccc21.COC(=O)Cc1ccc2c(n1)CCCC2.COc1ccc(C(CC(=O)O)n2ncc3c(OCCc4ccc5c(n4)CCCC5)cccc32)cn1.O=CO[O-].OCCc1ccc2c(n1)CCCC2.Oc1cccc2c1C=NC2.[B].[Cs+].[Cs+].[H-].[H-].[Li+].[Li+].[OH-].c1cc(OCCc2ccc3c(n2)CCCC3)c2cn[nH]c2c1.c1cc(OCCc2ccc3c(n2)CCCC3)c2cn[nH]c2c1
InChIInChI=1S/C29H32N4O4.C27H28N4O4.2C18H19N3O.C12H15NO2.C11H15NO.C8H7NO.CH2O3.B.2Cs.2Li.H2O.2H/c1-3-36-29(34)17-26(21-12-14-28(35-2)30-18-21)33-25-9-6-10-27(23(25)19-31-33)37-16-15-22-13-11-20-7-4-5-8-24(20)32-22;1-34-26-12-10-19(16-28-26)24(15-27(32)33)31-23-7-4-8-25(21(23)17-29-31)35-14-13-20-11-9-18-5-2-3-6-22(18)30-20;2*1-2-5-16-13(4-1)8-9-14(20-16)10-11-22-18-7-3-6-17-15(18)12-19-21-17;1-15-12(14)8-10-7-6-9-4-2-3-5-11(9)13-10;13-8-7-10-6-5-9-3-1-2-4-11(9)12-10;10-8-3-1-2-6-4-9-5-7(6)8;2-1-4-3;;;;;;;;/h6,9-14,18-19,26H,3-5,7-8,15-17H2,1-2H3;4,7-12,16-17,24H,2-3,5-6,13-15H2,1H3,(H,32,33);2*3,6-9,12H,1-2,4-5,10-11H2,(H,19,21);6-7H,2-5,8H2,1H3;5-6,13H,1-4,7-8H2;1-3,5,10H,4H2;1,3H;;;;;;1H2;;/q;;;;;;;;;4*+1;;2*-1/p-2
InChIKeyRICKEDGKRWLTEC-UHFFFAOYSA-L
XLogP6.81
TPSA473.58 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds32
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002446.08
LogP ≤ 56.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158402615?
The IUPAC name of CID 158402615 (CID 158402615) is not available.
What is the SMILES notation for CID 158402615?
The canonical SMILES for CID 158402615 is CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(OCCc3ccc4c(n3)CCCC4)cccc21.COC(=O)Cc1ccc2c(n1)CCCC2.COc1ccc(C(CC(=O)O)n2ncc3c(OCCc4ccc5c(n4)CCCC5)cccc32)cn1.O=CO[O-].OCCc1ccc2c(n1)CCCC2.Oc1cccc2c1C=NC2.[B].[Cs+].[Cs+].[H-].[H-].[Li+].[Li+].[OH-].c1cc(OCCc2ccc3c(n2)CCCC3)c2cn[nH]c2c1.c1cc(OCCc2ccc3c(n2)CCCC3)c2cn[nH]c2c1.
What is the InChIKey of CID 158402615?
The InChIKey is RICKEDGKRWLTEC-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H32N4O4.C27H28N4O4.2C18H19N3O.C12H15NO2.C11H15NO.C8H7NO.CH2O3.B.2Cs.2Li.H2O.2H/c1-3-36-29(34)17-26(21-12-14-28(35-2)30-18-21)33-25-9-6-10-27(23(25)19-31-33)37-16-15-22-13-11-20-7-4-5-8-24(20)32-22;1-34-26-12-10-19(16-28-26)24(15-27(32)33)31-23-7-4-8-25(21(23)17-29-31)35-14-13-20-11-9-18-5-2-3-6-22(18)30-20;2*1-2-5-16-13(4-1)8-9-14(20-16)10-11-22-18-7-3-6-17-15(18)12-19-21-17;1-15-12(14)8-10-7-6-9-4-2-3-5-11(9)13-10;13-8-7-10-6-5-9-3-1-2-4-11(9)12-10;10-8-3-1-2-6-4-9-5-7(6)8;2-1-4-3;;;;;;;;/h6,9-14,18-19,26H,3-5,7-8,15-17H2,1-2H3;4,7-12,16-17,24H,2-3,5-6,13-15H2,1H3,(H,32,33);2*3,6-9,12H,1-2,4-5,10-11H2,(H,19,21);6-7H,2-5,8H2,1H3;5-6,13H,1-4,7-8H2;1-3,5,10H,4H2;1,3H;;;;;;1H2;;/q;;;;;;;;;4*+1;;2*-1/p-2.
What are the key properties of CID 158402615?
CID 158402615 has a molecular weight of 2446.08 g/mol, XLogP of 6.81, 32 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158402615 is sourced from PubChem (CID 158402615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).