CID 158577574

C93H105BCl4LiN18Na3O15Pt- — CID 158577574

About CID 158577574

CID 158577574 (PubChem CID 158577574) has the molecular formula C93H105BCl4LiN18Na3O15Pt- and a molecular weight of 2138.59 g/mol.

Molecular Properties

• Compound Name: CID 158577574
• PubChem CID: 158577574
• Molecular Formula: C93H105BCl4LiN18Na3O15Pt-
• Molecular Weight: 2138.59 g/mol
• Exact Mass: 2135.64
• IUPAC Name: —
• SMILES: C.CC(=O)c1ccnc(N)c1.CC(O)c1ccnc(N)c1.CC(Oc1ccc(N)c2ccccc12)c1ccnc(N)c1.CC(Oc1ccc([N+](=O)[O-])c2ccccc12)c1ccnc(N)c1.COC(=O)c1ccnc(N)c1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OC(C)c3ccnc(N)c3)c3ccccc23)cc1.O=C(Cl)OC(Cl)(Cl)Cl.O=CO[O-].[B].[CH3-].[CH3-].[H-].[H-].[Li+].[Na+].[Na+].[Na+].[Pt]
• InChI: InChI=1S/C32H34N6O2.C17H15N3O3.C17H17N3O.C7H8N2O2.C7H10N2O.C7H8N2O.C2Cl4O2.CH2O3.CH4.2CH3.B.Li.3Na.Pt.2H/c1-20-10-12-23(13-11-20)38-30(19-28(37-38)32(3,4)5)36-31(39)35-26-14-15-27(25-9-7-6-8-24(25)26)40-21(2)22-16-17-34-29(33)18-22;1-11(12-8-9-19-17(18)10-12)23-16-7-6-15(20(21)22)13-4-2-3-5-14(13)16;1-11(12-8-9-20-17(19)10-12)21-16-7-6-15(18)13-4-2-3-5-14(13)16;1-11-7(10)5-2-3-9-6(8)4-5;2*1-5(10)6-2-3-9-7(8)4-6;3-1(7)8-2(4,5)6;2-1-4-3;;;;;;;;;;;/h6-19,21H,1-5H3,(H2,33,34)(H2,35,36,39);2-11H,1H3,(H2,18,19);2-11H,18H2,1H3,(H2,19,20);2-4H,1H3,(H2,8,9);2-5,10H,1H3,(H2,8,9);2-4H,1H3,(H2,8,9);;1,3H;1H4;2*1H3;;;;;;;;/q;;;;;;;;;2*-1;;4*+1;;2*-1/p-1
• InChIKey: JNQKZLTWBNGUBW-UHFFFAOYSA-M
• XLogP: 7.35
• TPSA: 528.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2138.59
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158577574?

The IUPAC name of CID 158577574 (CID 158577574) is not available.

What is the SMILES notation for CID 158577574?

The canonical SMILES for CID 158577574 is C.CC(=O)c1ccnc(N)c1.CC(O)c1ccnc(N)c1.CC(Oc1ccc(N)c2ccccc12)c1ccnc(N)c1.CC(Oc1ccc([N+](=O)[O-])c2ccccc12)c1ccnc(N)c1.COC(=O)c1ccnc(N)c1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OC(C)c3ccnc(N)c3)c3ccccc23)cc1.O=C(Cl)OC(Cl)(Cl)Cl.O=CO[O-].[B].[CH3-].[CH3-].[H-].[H-].[Li+].[Na+].[Na+].[Na+].[Pt].

What is the InChIKey of CID 158577574?

The InChIKey is JNQKZLTWBNGUBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H34N6O2.C17H15N3O3.C17H17N3O.C7H8N2O2.C7H10N2O.C7H8N2O.C2Cl4O2.CH2O3.CH4.2CH3.B.Li.3Na.Pt.2H/c1-20-10-12-23(13-11-20)38-30(19-28(37-38)32(3,4)5)36-31(39)35-26-14-15-27(25-9-7-6-8-24(25)26)40-21(2)22-16-17-34-29(33)18-22;1-11(12-8-9-19-17(18)10-12)23-16-7-6-15(20(21)22)13-4-2-3-5-14(13)16;1-11(12-8-9-20-17(19)10-12)21-16-7-6-15(18)13-4-2-3-5-14(13)16;1-11-7(10)5-2-3-9-6(8)4-5;2*1-5(10)6-2-3-9-7(8)4-6;3-1(7)8-2(4,5)6;2-1-4-3;;;;;;;;;;;/h6-19,21H,1-5H3,(H2,33,34)(H2,35,36,39);2-11H,1H3,(H2,18,19);2-11H,18H2,1H3,(H2,19,20);2-4H,1H3,(H2,8,9);2-5,10H,1H3,(H2,8,9);2-4H,1H3,(H2,8,9);;1,3H;1H4;2*1H3;;;;;;;;/q;;;;;;;;;2*-1;;4*+1;;2*-1/p-1.

What are the key properties of CID 158577574?

CID 158577574 has a molecular weight of 2138.59 g/mol, XLogP of 7.35, 17 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158577574 is sourced from PubChem (CID 158577574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).