CID 158260620

C₁₂₁H₁₃₆BCs₂Li₂N₂₀O₁₈ — CID 158260620

About CID 158260620

CID 158260620 (PubChem CID 158260620) has the molecular formula C₁₂₁H₁₃₆BCs₂Li₂N₂₀O₁₈ and a molecular weight of 2449.04 g/mol.

Molecular Properties

• Compound Name: CID 158260620
• PubChem CID: 158260620
• Molecular Formula: C₁₂₁H₁₃₆BCs₂Li₂N₂₀O₁₈
• Molecular Weight: 2449.04 g/mol
• Exact Mass: 2447.89
• IUPAC Name: —
• SMILES: CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(OCCc3ccc4c(n3)NCCC4)cccc21.COC(=O)Cc1ccc2c(n1)CCCC2.COc1ccc(C(CC(=O)O)n2ncc3c(OCCc4ccc5c(n4)NCCC5)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)NCCC3)c2cn[nH]c2c1
• InChI: InChI=1S/C28H31N5O4.C26H27N5O4.C18H19N3O.C17H18N4O.C12H15NO2.C11H15NO.C8H7NO.CH2O3.B.2Cs.2Li.H2O.2H/c1-3-36-27(34)16-24(20-10-12-26(35-2)30-17-20)33-23-7-4-8-25(22(23)18-31-33)37-15-13-21-11-9-19-6-5-14-29-28(19)32-21;1-34-24-10-8-18(15-28-24)22(14-25(32)33)31-21-5-2-6-23(20(21)16-29-31)35-13-11-19-9-7-17-4-3-12-27-26(17)30-19;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;1-4-15-14(11-19-21-15)16(5-1)22-10-8-13-7-6-12-3-2-9-18-17(12)20-13;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;;;;;;;;/h4,7-12,17-18,24H,3,5-6,13-16H2,1-2H3,(H,29,32);2,5-10,15-16,22H,3-4,11-14H2,1H3,(H,27,30)(H,32,33);3,6-9,12H,1-2,4-5,10-11H2,(H,19,21);1,4-7,11H,2-3,8-10H2,(H,18,20)(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
• InChIKey: QEXVUBYPZYTSKW-UHFFFAOYSA-L
• XLogP: 5.25
• TPSA: 509.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2449.04
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

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'}

Frequently Asked Questions

What is the IUPAC name of CID 158260620?

The IUPAC name of CID 158260620 (CID 158260620) is not available.

What is the SMILES notation for CID 158260620?

The canonical SMILES for CID 158260620 is CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(OCCc3ccc4c(n3)NCCC4)cccc21.COC(=O)Cc1ccc2c(n1)CCCC2.COc1ccc(C(CC(=O)O)n2ncc3c(OCCc4ccc5c(n4)NCCC5)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)NCCC3)c2cn[nH]c2c1.

What is the InChIKey of CID 158260620?

The InChIKey is QEXVUBYPZYTSKW-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H31N5O4.C26H27N5O4.C18H19N3O.C17H18N4O.C12H15NO2.C11H15NO.C8H7NO.CH2O3.B.2Cs.2Li.H2O.2H/c1-3-36-27(34)16-24(20-10-12-26(35-2)30-17-20)33-23-7-4-8-25(22(23)18-31-33)37-15-13-21-11-9-19-6-5-14-29-28(19)32-21;1-34-24-10-8-18(15-28-24)22(14-25(32)33)31-21-5-2-6-23(20(21)16-29-31)35-13-11-19-9-7-17-4-3-12-27-26(17)30-19;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;1-4-15-14(11-19-21-15)16(5-1)22-10-8-13-7-6-12-3-2-9-18-17(12)20-13;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;;;;;;;;/h4,7-12,17-18,24H,3,5-6,13-16H2,1-2H3,(H,29,32);2,5-10,15-16,22H,3-4,11-14H2,1H3,(H,27,30)(H,32,33);3,6-9,12H,1-2,4-5,10-11H2,(H,19,21);1,4-7,11H,2-3,8-10H2,(H,18,20)(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 158260620?

CID 158260620 has a molecular weight of 2449.04 g/mol, XLogP of 5.25, 32 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158260620 is sourced from PubChem (CID 158260620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158260620 — identifiers, structure, computed properties (public domain)

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