CID 158344034

C85H99B2Br4ClF3KN11O15S — CID 158344034

About CID 158344034

CID 158344034 (PubChem CID 158344034) has the molecular formula C85H99B2Br4ClF3KN11O15S and a molecular weight of 2019.64 g/mol.

Molecular Properties

• Compound Name: CID 158344034
• PubChem CID: 158344034
• Molecular Formula: C85H99B2Br4ClF3KN11O15S
• Molecular Weight: 2019.64 g/mol
• Exact Mass: 2014.32
• IUPAC Name: —
• SMILES: COC(=O)c1cccc(OCC2CCN(c3cc[c-]cn3)CC2)c1.COC(=O)c1cccc(OCC2CCN(c3ccc(Br)cn3)CC2)c1.COC(=O)c1cccc(OCC2CCN(c3ccc(O[B]O)cn3)CC2)c1.CS(=O)(=O)OCC1CCN(c2ccc(Br)cn2)CC1.Clc1ccc(Br)cn1.FB(F)F.OCC1CCN(c2ccc(Br)cn2)CC1.[K+]
• InChI: InChI=1S/C19H22BN2O5.C19H21BrN2O3.C19H21N2O3.C12H17BrN2O3S.C11H15BrN2O.C5H3BrClN.BF3.K/c1-25-19(23)15-3-2-4-16(11-15)26-13-14-7-9-22(10-8-14)18-6-5-17(12-21-18)27-20-24;1-24-19(23)15-3-2-4-17(11-15)25-13-14-7-9-22(10-8-14)18-6-5-16(20)12-21-18;1-23-19(22)16-5-4-6-17(13-16)24-14-15-8-11-21(12-9-15)18-7-2-3-10-20-18;1-19(16,17)18-9-10-4-6-15(7-5-10)12-3-2-11(13)8-14-12;12-10-1-2-11(13-7-10)14-5-3-9(8-15)4-6-14;6-4-1-2-5(7)8-3-4;2-1(3)4;/h2-6,11-12,14,24H,7-10,13H2,1H3;2-6,11-12,14H,7-10,13H2,1H3;2,4-7,10,13,15H,8-9,11-12,14H2,1H3;2-3,8,10H,4-7,9H2,1H3;1-2,7,9,15H,3-6,8H2;1-3H;;/q;;-1;;;;;+1
• InChIKey: ZZSYVHBIZXHQQX-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 293.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2019.64
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158344034?

The IUPAC name of CID 158344034 (CID 158344034) is not available.

What is the SMILES notation for CID 158344034?

The canonical SMILES for CID 158344034 is COC(=O)c1cccc(OCC2CCN(c3cc[c-]cn3)CC2)c1.COC(=O)c1cccc(OCC2CCN(c3ccc(Br)cn3)CC2)c1.COC(=O)c1cccc(OCC2CCN(c3ccc(O[B]O)cn3)CC2)c1.CS(=O)(=O)OCC1CCN(c2ccc(Br)cn2)CC1.Clc1ccc(Br)cn1.FB(F)F.OCC1CCN(c2ccc(Br)cn2)CC1.[K+].

What is the InChIKey of CID 158344034?

The InChIKey is ZZSYVHBIZXHQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN2O5.C19H21BrN2O3.C19H21N2O3.C12H17BrN2O3S.C11H15BrN2O.C5H3BrClN.BF3.K/c1-25-19(23)15-3-2-4-16(11-15)26-13-14-7-9-22(10-8-14)18-6-5-17(12-21-18)27-20-24;1-24-19(23)15-3-2-4-17(11-15)25-13-14-7-9-22(10-8-14)18-6-5-16(20)12-21-18;1-23-19(22)16-5-4-6-17(13-16)24-14-15-8-11-21(12-9-15)18-7-2-3-10-20-18;1-19(16,17)18-9-10-4-6-15(7-5-10)12-3-2-11(13)8-14-12;12-10-1-2-11(13-7-10)14-5-3-9(8-15)4-6-14;6-4-1-2-5(7)8-3-4;2-1(3)4;/h2-6,11-12,14,24H,7-10,13H2,1H3;2-6,11-12,14H,7-10,13H2,1H3;2,4-7,10,13,15H,8-9,11-12,14H2,1H3;2-3,8,10H,4-7,9H2,1H3;1-2,7,9,15H,3-6,8H2;1-3H;;/q;;-1;;;;;+1.

What are the key properties of CID 158344034?

CID 158344034 has a molecular weight of 2019.64 g/mol, XLogP of 13.43, 23 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158344034 is sourced from PubChem (CID 158344034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).