CID 157394813

C134H125BClN8O13 — CID 157394813

About CID 157394813

CID 157394813 (PubChem CID 157394813) has the molecular formula C134H125BClN8O13 and a molecular weight of 2101.78 g/mol.

Molecular Properties

• Compound Name: CID 157394813
• PubChem CID: 157394813
• Molecular Formula: C134H125BClN8O13
• Molecular Weight: 2101.78 g/mol
• Exact Mass: 2099.91
• IUPAC Name: —
• SMILES: C=C(c1cccc(-c2ccccc2)n1)c1ccccc1O.CC(O)(c1cccc(-c2ccccc2)n1)c1ccccc1OCc1ccccc1.CC(c1cccc(-c2ccccc2)n1)c1ccccc1O.CN(C)C(=O)c1ccccc1O.CN(C)C(=O)c1ccccc1OCc1ccccc1.CNC.Cl.O=C(O)c1ccccc1O.O=C(c1cccc(-c2ccccc2)n1)c1ccccc1OCc1ccccc1.[B].c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C26H23NO2.C25H19NO2.C19H17NO.C19H15NO.C16H17NO2.C11H9N.C9H11NO2.C7H6O3.C2H7N.B.ClH/c1-26(28,25-18-10-16-23(27-25)21-13-6-3-7-14-21)22-15-8-9-17-24(22)29-19-20-11-4-2-5-12-20;27-25(23-16-9-15-22(26-23)20-12-5-2-6-13-20)21-14-7-8-17-24(21)28-18-19-10-3-1-4-11-19;2*1-14(16-10-5-6-13-19(16)21)17-11-7-12-18(20-17)15-8-3-2-4-9-15;1-17(2)16(18)14-10-6-7-11-15(14)19-12-13-8-4-3-5-9-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2)9(12)7-5-3-4-6-8(7)11;8-6-4-2-1-3-5(6)7(9)10;1-3-2;;/h2-18,28H,19H2,1H3;1-17H,18H2;2-14,21H,1H3;2-13,21H,1H2;3-11H,12H2,1-2H3;1-9H;3-6,11H,1-2H3;1-4,8H,(H,9,10);3H,1-2H3;;1H
• InChIKey: OSWXHXBEZMVAEM-UHFFFAOYSA-N
• XLogP: 28.04
• TPSA: 300.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2101.78
LogP ≤ 5	28.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 157394813?

The IUPAC name of CID 157394813 (CID 157394813) is not available.

What is the SMILES notation for CID 157394813?

The canonical SMILES for CID 157394813 is C=C(c1cccc(-c2ccccc2)n1)c1ccccc1O.CC(O)(c1cccc(-c2ccccc2)n1)c1ccccc1OCc1ccccc1.CC(c1cccc(-c2ccccc2)n1)c1ccccc1O.CN(C)C(=O)c1ccccc1O.CN(C)C(=O)c1ccccc1OCc1ccccc1.CNC.Cl.O=C(O)c1ccccc1O.O=C(c1cccc(-c2ccccc2)n1)c1ccccc1OCc1ccccc1.[B].c1ccc(-c2ccccn2)cc1.

What is the InChIKey of CID 157394813?

The InChIKey is OSWXHXBEZMVAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2.C25H19NO2.C19H17NO.C19H15NO.C16H17NO2.C11H9N.C9H11NO2.C7H6O3.C2H7N.B.ClH/c1-26(28,25-18-10-16-23(27-25)21-13-6-3-7-14-21)22-15-8-9-17-24(22)29-19-20-11-4-2-5-12-20;27-25(23-16-9-15-22(26-23)20-12-5-2-6-13-20)21-14-7-8-17-24(21)28-18-19-10-3-1-4-11-19;2*1-14(16-10-5-6-13-19(16)21)17-11-7-12-18(20-17)15-8-3-2-4-9-15;1-17(2)16(18)14-10-6-7-11-15(14)19-12-13-8-4-3-5-9-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2)9(12)7-5-3-4-6-8(7)11;8-6-4-2-1-3-5(6)7(9)10;1-3-2;;/h2-18,28H,19H2,1H3;1-17H,18H2;2-14,21H,1H3;2-13,21H,1H2;3-11H,12H2,1-2H3;1-9H;3-6,11H,1-2H3;1-4,8H,(H,9,10);3H,1-2H3;;1H.

What are the key properties of CID 157394813?

CID 157394813 has a molecular weight of 2101.78 g/mol, XLogP of 28.04, 25 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157394813 is sourced from PubChem (CID 157394813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).