CID 158337690

C89H128B3Cl5I3N10O16 — CID 158337690

About CID 158337690

CID 158337690 (PubChem CID 158337690) has the molecular formula C89H128B3Cl5I3N10O16 and a molecular weight of 2184.47 g/mol.

Molecular Properties

• Compound Name: CID 158337690
• PubChem CID: 158337690
• Molecular Formula: C89H128B3Cl5I3N10O16
• Molecular Weight: 2184.47 g/mol
• Exact Mass: 2181.54
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)C[C@H](CI)N[B]C=O.CCc1ccc(N(CCCl)CCCl)cc1C[C@@H](CC(=O)OC(C)(C)C)N[B]C=O.CCc1ccc(N(CCCl)CCCl)cc1C[C@H](N)CC(=O)O.CCc1ccc(N)cc1C[C@@H](CC(=O)OC(C)(C)C)N[B]C=O.CCc1ccc(N)cc1I.CCc1ccc([N+](=O)[O-])cc1.CCc1ccc([N+](=O)[O-])cc1I.O=CCCl
• InChI: InChI=1S/C21H32BCl2N2O3.C17H26BN2O3.C16H24Cl2N2O2.C9H16BINO3.C8H8INO2.C8H10IN.C8H9NO2.C2H3ClO/c1-5-16-6-7-19(26(10-8-23)11-9-24)13-17(16)12-18(25-22-15-27)14-20(28)29-21(2,3)4;1-5-12-6-7-14(19)8-13(12)9-15(20-18-11-21)10-16(22)23-17(2,3)4;1-2-12-3-4-15(20(7-5-17)8-6-18)10-13(12)9-14(19)11-16(21)22;1-9(2,3)15-8(14)4-7(5-11)12-10-6-13;1-2-6-3-4-7(10(11)12)5-8(6)9;1-2-6-3-4-7(10)5-8(6)9;1-2-7-3-5-8(6-4-7)9(10)11;3-1-2-4/h6-7,13,15,18,25H,5,8-12,14H2,1-4H3;6-8,11,15,20H,5,9-10,19H2,1-4H3;3-4,10,14H,2,5-9,11,19H2,1H3,(H,21,22);6-7,12H,4-5H2,1-3H3;3-5H,2H2,1H3;3-5H,2,10H2,1H3;3-6H,2H2,1H3;2H,1H2/t18-;15-;14-;7-;;;;/m0001..../s1
• InChIKey: JNZYGMDDIVPXDN-VQNDBPHYSA-N
• XLogP: 17.03
• TPSA: 391.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2184.47
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158337690?

The IUPAC name of CID 158337690 (CID 158337690) is not available.

What is the SMILES notation for CID 158337690?

The canonical SMILES for CID 158337690 is CC(C)(C)OC(=O)C[C@H](CI)N[B]C=O.CCc1ccc(N(CCCl)CCCl)cc1C[C@@H](CC(=O)OC(C)(C)C)N[B]C=O.CCc1ccc(N(CCCl)CCCl)cc1C[C@H](N)CC(=O)O.CCc1ccc(N)cc1C[C@@H](CC(=O)OC(C)(C)C)N[B]C=O.CCc1ccc(N)cc1I.CCc1ccc([N+](=O)[O-])cc1.CCc1ccc([N+](=O)[O-])cc1I.O=CCCl.

What is the InChIKey of CID 158337690?

The InChIKey is JNZYGMDDIVPXDN-VQNDBPHYSA-N. The full InChI is InChI=1S/C21H32BCl2N2O3.C17H26BN2O3.C16H24Cl2N2O2.C9H16BINO3.C8H8INO2.C8H10IN.C8H9NO2.C2H3ClO/c1-5-16-6-7-19(26(10-8-23)11-9-24)13-17(16)12-18(25-22-15-27)14-20(28)29-21(2,3)4;1-5-12-6-7-14(19)8-13(12)9-15(20-18-11-21)10-16(22)23-17(2,3)4;1-2-12-3-4-15(20(7-5-17)8-6-18)10-13(12)9-14(19)11-16(21)22;1-9(2,3)15-8(14)4-7(5-11)12-10-6-13;1-2-6-3-4-7(10(11)12)5-8(6)9;1-2-6-3-4-7(10)5-8(6)9;1-2-7-3-5-8(6-4-7)9(10)11;3-1-2-4/h6-7,13,15,18,25H,5,8-12,14H2,1-4H3;6-8,11,15,20H,5,9-10,19H2,1-4H3;3-4,10,14H,2,5-9,11,19H2,1H3,(H,21,22);6-7,12H,4-5H2,1-3H3;3-5H,2H2,1H3;3-5H,2,10H2,1H3;3-6H,2H2,1H3;2H,1H2/t18-;15-;14-;7-;;;;/m0001..../s1.

What are the key properties of CID 158337690?

CID 158337690 has a molecular weight of 2184.47 g/mol, XLogP of 17.03, 43 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158337690 is sourced from PubChem (CID 158337690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).