CID 158135055

C128H158B8N8O8 — CID 158135055

About CID 158135055

CID 158135055 (PubChem CID 158135055) has the molecular formula C128H158B8N8O8 and a molecular weight of 2023.22 g/mol.

Molecular Properties

• Compound Name: CID 158135055
• PubChem CID: 158135055
• Molecular Formula: C128H158B8N8O8
• Molecular Weight: 2023.22 g/mol
• Exact Mass: 2023.29
• IUPAC Name: —
• SMILES: C[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccccc1.N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](C)Cc1ccccc1.[B]C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.[B]C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1
• InChI: InChI=1S/C33H35BN2O2.C32H36N2O.C20H24BNO2.C19H23BN2O2.C19H25NO.5CH3B/c34-33(38)35-30(21-26-13-5-1-6-14-26)23-32(37)31(22-27-15-7-2-8-16-27)36(24-28-17-9-3-10-18-28)25-29-19-11-4-12-20-29;33-30(21-26-13-5-1-6-14-26)23-32(35)31(22-27-15-7-2-8-16-27)34(24-28-17-9-3-10-18-28)25-29-19-11-4-12-20-29;1-15(12-16-8-4-2-5-9-16)19(23)14-18(22-20(21)24)13-17-10-6-3-7-11-17;20-19(24)22-16(11-14-7-3-1-4-8-14)13-18(23)17(21)12-15-9-5-2-6-10-15;1-15(12-16-8-4-2-5-9-16)19(21)14-18(20)13-17-10-6-3-7-11-17;5*1-2/h1-20,30-32,37H,21-25H2,(H,35,38);1-20,30-32,35H,21-25,33H2;2-11,15,18-19,23H,12-14H2,1H3,(H,22,24);1-10,16-18,23H,11-13,21H2,(H,22,24);2-11,15,18-19,21H,12-14,20H2,1H3;5*1H3/t2*30-,31+,32-;15-,18-,19-;16-,17-,18-;15-,18-,19-;;;;;/m00000...../s1
• InChIKey: VGJZXFWNIPWNLE-ZYVWWJCPSA-N
• XLogP: 20.27
• TPSA: 272.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 48
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2023.22
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158135055?

The IUPAC name of CID 158135055 (CID 158135055) is not available.

What is the SMILES notation for CID 158135055?

The canonical SMILES for CID 158135055 is C[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccccc1.N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](C)Cc1ccccc1.[B]C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.[B]C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1.

What is the InChIKey of CID 158135055?

The InChIKey is VGJZXFWNIPWNLE-ZYVWWJCPSA-N. The full InChI is InChI=1S/C33H35BN2O2.C32H36N2O.C20H24BNO2.C19H23BN2O2.C19H25NO.5CH3B/c34-33(38)35-30(21-26-13-5-1-6-14-26)23-32(37)31(22-27-15-7-2-8-16-27)36(24-28-17-9-3-10-18-28)25-29-19-11-4-12-20-29;33-30(21-26-13-5-1-6-14-26)23-32(35)31(22-27-15-7-2-8-16-27)34(24-28-17-9-3-10-18-28)25-29-19-11-4-12-20-29;1-15(12-16-8-4-2-5-9-16)19(23)14-18(22-20(21)24)13-17-10-6-3-7-11-17;20-19(24)22-16(11-14-7-3-1-4-8-14)13-18(23)17(21)12-15-9-5-2-6-10-15;1-15(12-16-8-4-2-5-9-16)19(21)14-18(20)13-17-10-6-3-7-11-17;5*1-2/h1-20,30-32,37H,21-25H2,(H,35,38);1-20,30-32,35H,21-25,33H2;2-11,15,18-19,23H,12-14H2,1H3,(H,22,24);1-10,16-18,23H,11-13,21H2,(H,22,24);2-11,15,18-19,21H,12-14,20H2,1H3;5*1H3/t2*30-,31+,32-;15-,18-,19-;16-,17-,18-;15-,18-,19-;;;;;/m00000...../s1.

What are the key properties of CID 158135055?

CID 158135055 has a molecular weight of 2023.22 g/mol, XLogP of 20.27, 48 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158135055 is sourced from PubChem (CID 158135055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).