CID 162266880

C158H269BI2N8NaO10Ti2+4 — CID 162266880

About CID 162266880

CID 162266880 (PubChem CID 162266880) has the molecular formula C158H269BI2N8NaO10Ti2+4 and a molecular weight of 2824.28 g/mol.

Molecular Properties

• Compound Name: CID 162266880
• PubChem CID: 162266880
• Molecular Formula: C158H269BI2N8NaO10Ti2+4
• Molecular Weight: 2824.28 g/mol
• Exact Mass: 2822.78
• IUPAC Name: —
• SMILES: C.CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(CN[C@@H]2CCCC[C@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(CN[C@@H]2CCCC[C@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(CN[C@@H]2CCCC[C@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CC(C)I.CCC.CCCI.CO.CO.[B].[CH3-].[CH3-].[H-].[Na+].[Ti+3].[Ti+3]
• InChI: InChI=1S/3C36H58N2O2.C36H54N2O2.2C3H7I.C3H8.2CH4O.CH4.2CH3.B.Na.2Ti.H/c4*1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-3(2)4;1-2-3-4;1-3-2;2*1-2;;;;;;;;/h3*17-20,29-30,37-40H,13-16,21-22H2,1-12H3;17-22,29-30,39-40H,13-16H2,1-12H3;3H,1-2H3;2-3H2,1H3;3H2,1-2H3;2*2H,1H3;1H4;2*1H3;;;;;/q;;;;;;;;;;2*-1;;+1;2*+3;-1/b;;;37-21+,38-22+;;;;;;;;;;;;;/t4*29-,30-;;;;;;;;;;;;;/m1111............./s1
• InChIKey: IYKAVKKILXLJLT-GHZULTLNSA-N
• XLogP: 37.13
• TPSA: 299.20 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2824.28
LogP ≤ 5	37.13
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162266880?

The IUPAC name of CID 162266880 (CID 162266880) is not available.

What is the SMILES notation for CID 162266880?

The canonical SMILES for CID 162266880 is C.CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(CN[C@@H]2CCCC[C@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(CN[C@@H]2CCCC[C@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(CN[C@@H]2CCCC[C@H]2NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CC(C)I.CCC.CCCI.CO.CO.[B].[CH3-].[CH3-].[H-].[Na+].[Ti+3].[Ti+3].

What is the InChIKey of CID 162266880?

The InChIKey is IYKAVKKILXLJLT-GHZULTLNSA-N. The full InChI is InChI=1S/3C36H58N2O2.C36H54N2O2.2C3H7I.C3H8.2CH4O.CH4.2CH3.B.Na.2Ti.H/c4*1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-3(2)4;1-2-3-4;1-3-2;2*1-2;;;;;;;;/h3*17-20,29-30,37-40H,13-16,21-22H2,1-12H3;17-22,29-30,39-40H,13-16H2,1-12H3;3H,1-2H3;2-3H2,1H3;3H2,1-2H3;2*2H,1H3;1H4;2*1H3;;;;;/q;;;;;;;;;;2*-1;;+1;2*+3;-1/b;;;37-21+,38-22+;;;;;;;;;;;;;/t4*29-,30-;;;;;;;;;;;;;/m1111............./s1.

What are the key properties of CID 162266880?

CID 162266880 has a molecular weight of 2824.28 g/mol, XLogP of 37.13, 23 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162266880 is sourced from PubChem (CID 162266880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).