CID 159623505

C₇₅H₁₀₅AlCl₂LiN₁₈O₁₁ — CID 159623505

About CID 159623505

CID 159623505 (PubChem CID 159623505) has the molecular formula C₇₅H₁₀₅AlCl₂LiN₁₈O₁₁ and a molecular weight of 1539.61 g/mol.

Molecular Properties

• Compound Name: CID 159623505
• PubChem CID: 159623505
• Molecular Formula: C₇₅H₁₀₅AlCl₂LiN₁₈O₁₁
• Molecular Weight: 1539.61 g/mol
• Exact Mass: 1537.76
• IUPAC Name: —
• SMILES: C1CCOC1.CN(C)CN(C)C.CN(C)Cn1cnc2cc(CN3CCOCC3)ccc21.CNCn1cnc2ccc(CN3CCOCC3)cc21.ClCCl.O=C(O)c1ccc2nc[nH]c2c1.O=C(c1ccc2nc[nH]c2c1)N1CCOCC1.O=C1CCC(=O)O1.[Al].[H-].[Li+].c1nc2ccc(CN3CCOCC3)cc2[nH]1
• InChI: InChI=1S/C15H22N4O.C14H20N4O.C12H13N3O2.C12H15N3O.C8H6N2O2.C5H14N2.C4H4O3.C4H8O.CH2Cl2.Al.Li.H/c1-17(2)12-19-11-16-14-9-13(3-4-15(14)19)10-18-5-7-20-8-6-18;1-15-10-18-11-16-13-3-2-12(8-14(13)18)9-17-4-6-19-7-5-17;16-12(15-3-5-17-6-4-15)9-1-2-10-11(7-9)14-8-13-10;1-2-11-12(14-9-13-11)7-10(1)8-15-3-5-16-6-4-15;11-8(12)5-1-2-6-7(3-5)10-4-9-6;1-6(2)5-7(3)4;5-3-1-2-4(6)7-3;1-2-4-5-3-1;2-1-3;;;/h3-4,9,11H,5-8,10,12H2,1-2H3;2-3,8,11,15H,4-7,9-10H2,1H3;1-2,7-8H,3-6H2,(H,13,14);1-2,7,9H,3-6,8H2,(H,13,14);1-4H,(H,9,10)(H,11,12);5H2,1-4H3;1-2H2;1-4H2;1H2;;;/q;;;;;;;;;;+1;-1
• InChIKey: VNJOFDYVLNHQAN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 300.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1539.61
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159623505?

The IUPAC name of CID 159623505 (CID 159623505) is not available.

What is the SMILES notation for CID 159623505?

The canonical SMILES for CID 159623505 is C1CCOC1.CN(C)CN(C)C.CN(C)Cn1cnc2cc(CN3CCOCC3)ccc21.CNCn1cnc2ccc(CN3CCOCC3)cc21.ClCCl.O=C(O)c1ccc2nc[nH]c2c1.O=C(c1ccc2nc[nH]c2c1)N1CCOCC1.O=C1CCC(=O)O1.[Al].[H-].[Li+].c1nc2ccc(CN3CCOCC3)cc2[nH]1.

What is the InChIKey of CID 159623505?

The InChIKey is VNJOFDYVLNHQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.C14H20N4O.C12H13N3O2.C12H15N3O.C8H6N2O2.C5H14N2.C4H4O3.C4H8O.CH2Cl2.Al.Li.H/c1-17(2)12-19-11-16-14-9-13(3-4-15(14)19)10-18-5-7-20-8-6-18;1-15-10-18-11-16-13-3-2-12(8-14(13)18)9-17-4-6-19-7-5-17;16-12(15-3-5-17-6-4-15)9-1-2-10-11(7-9)14-8-13-10;1-2-11-12(14-9-13-11)7-10(1)8-15-3-5-16-6-4-15;11-8(12)5-1-2-6-7(3-5)10-4-9-6;1-6(2)5-7(3)4;5-3-1-2-4(6)7-3;1-2-4-5-3-1;2-1-3;;;/h3-4,9,11H,5-8,10,12H2,1-2H3;2-3,8,11,15H,4-7,9-10H2,1H3;1-2,7-8H,3-6H2,(H,13,14);1-2,7,9H,3-6,8H2,(H,13,14);1-4H,(H,9,10)(H,11,12);5H2,1-4H3;1-2H2;1-4H2;1H2;;;/q;;;;;;;;;;+1;-1.

What are the key properties of CID 159623505?

CID 159623505 has a molecular weight of 1539.61 g/mol, XLogP of 5.00, 14 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159623505 is sourced from PubChem (CID 159623505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159623505 — identifiers, structure, computed properties (public domain)

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