CID 159213516

C₁₀₅H₁₄₉B₂BrN₁₅Na₂O₂₂Ti — CID 159213516

About CID 159213516

CID 159213516 (PubChem CID 159213516) has the molecular formula C₁₀₅H₁₄₉B₂BrN₁₅Na₂O₂₂Ti and a molecular weight of 2168.80 g/mol.

Molecular Properties

• Compound Name: CID 159213516
• PubChem CID: 159213516
• Molecular Formula: C₁₀₅H₁₄₉B₂BrN₁₅Na₂O₂₂Ti
• Molecular Weight: 2168.80 g/mol
• Exact Mass: 2166.96
• IUPAC Name: —
• SMILES: C.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccc(N)nc3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3ccc(N)nc3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccc(N)nc3)cn2c1C(C)N1CCOCC1.Nc1ccc(B(O)O)cn1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
• InChI: InChI=1S/C24H30N4O3.C24H28N4O3.C19H19N3O3.C14H14BrNO3.C5H7BN2O2.C4H9NO.4C3H8O.C2H4O2.CH4.B.2Na.H2O.Ti.H/c2*1-15(2)31-24(29)21-12-20-11-19(18-5-6-22(25)26-13-18)14-28(20)23(16(21)3)17(4)27-7-9-30-10-8-27;1-4-25-19(24)16-8-15-7-14(13-5-6-17(20)21-9-13)10-22(15)18(11(16)2)12(3)23;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;7-5-2-1-4(3-8-5)6(9)10;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;;/h5-6,11-15,17H,7-10H2,1-4H3,(H2,25,26);5-6,11-15H,4,7-10H2,1-3H3,(H2,25,26);5-10H,4H2,1-3H3,(H2,20,21);5-7H,4H2,1-3H3;1-3,9-10H,(H2,7,8);5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);1H4;;;;1H2;;/q;;;;;;;;;;;;;2*+1;;;-1/p-1
• InChIKey: RBCVSGCCVBXPML-UHFFFAOYSA-M
• XLogP: 8.06
• TPSA: 547.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 18
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2168.80
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159213516?

The IUPAC name of CID 159213516 (CID 159213516) is not available.

What is the SMILES notation for CID 159213516?

The canonical SMILES for CID 159213516 is C.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccc(N)nc3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3ccc(N)nc3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccc(N)nc3)cn2c1C(C)N1CCOCC1.Nc1ccc(B(O)O)cn1.[B].[H-].[Na+].[Na+].[OH-].[Ti].

What is the InChIKey of CID 159213516?

The InChIKey is RBCVSGCCVBXPML-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30N4O3.C24H28N4O3.C19H19N3O3.C14H14BrNO3.C5H7BN2O2.C4H9NO.4C3H8O.C2H4O2.CH4.B.2Na.H2O.Ti.H/c2*1-15(2)31-24(29)21-12-20-11-19(18-5-6-22(25)26-13-18)14-28(20)23(16(21)3)17(4)27-7-9-30-10-8-27;1-4-25-19(24)16-8-15-7-14(13-5-6-17(20)21-9-13)10-22(15)18(11(16)2)12(3)23;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;7-5-2-1-4(3-8-5)6(9)10;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;;/h5-6,11-15,17H,7-10H2,1-4H3,(H2,25,26);5-6,11-15H,4,7-10H2,1-3H3,(H2,25,26);5-10H,4H2,1-3H3,(H2,20,21);5-7H,4H2,1-3H3;1-3,9-10H,(H2,7,8);5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);1H4;;;;1H2;;/q;;;;;;;;;;;;;2*+1;;;-1/p-1.

What are the key properties of CID 159213516?

CID 159213516 has a molecular weight of 2168.80 g/mol, XLogP of 8.06, 18 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159213516 is sourced from PubChem (CID 159213516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159213516 — identifiers, structure, computed properties (public domain)

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