CID 160573985

C49H67BCl3N12O4 — CID 160573985

About CID 160573985

CID 160573985 (PubChem CID 160573985) has the molecular formula C49H67BCl3N12O4 and a molecular weight of 1005.33 g/mol.

Molecular Properties

• Compound Name: CID 160573985
• PubChem CID: 160573985
• Molecular Formula: C49H67BCl3N12O4
• Molecular Weight: 1005.33 g/mol
• Exact Mass: 1003.46
• IUPAC Name: —
• SMILES: C.CC(C)[C@H]1CNC(=O)N1c1ccnc(Cl)n1.CC(N)c1ccc(C(=O)NC2CCCC2)c(Cl)c1.CC(Nc1nccc(N2C(=O)NC[C@@H]2C(C)C)n1)c1ccc(C(=O)NC2CCCC2)c(Cl)c1.[B]
• InChI: InChI=1S/C24H31ClN6O2.C14H19ClN2O.C10H13ClN4O.CH4.B/c1-14(2)20-13-27-24(33)31(20)21-10-11-26-23(30-21)28-15(3)16-8-9-18(19(25)12-16)22(32)29-17-6-4-5-7-17;1-9(16)10-6-7-12(13(15)8-10)14(18)17-11-4-2-3-5-11;1-6(2)7-5-13-10(16)15(7)8-3-4-12-9(11)14-8;;/h8-12,14-15,17,20H,4-7,13H2,1-3H3,(H,27,33)(H,29,32)(H,26,28,30);6-9,11H,2-5,16H2,1H3,(H,17,18);3-4,6-7H,5H2,1-2H3,(H,13,16);1H4;/t15?,20-;;7-;;/m1.1../s1
• InChIKey: BNMNZZAIIXKMFJ-JUQJVMKHSA-N
• XLogP: 9.50
• TPSA: 212.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.33
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160573985?

The IUPAC name of CID 160573985 (CID 160573985) is not available.

What is the SMILES notation for CID 160573985?

The canonical SMILES for CID 160573985 is C.CC(C)[C@H]1CNC(=O)N1c1ccnc(Cl)n1.CC(N)c1ccc(C(=O)NC2CCCC2)c(Cl)c1.CC(Nc1nccc(N2C(=O)NC[C@@H]2C(C)C)n1)c1ccc(C(=O)NC2CCCC2)c(Cl)c1.[B].

What is the InChIKey of CID 160573985?

The InChIKey is BNMNZZAIIXKMFJ-JUQJVMKHSA-N. The full InChI is InChI=1S/C24H31ClN6O2.C14H19ClN2O.C10H13ClN4O.CH4.B/c1-14(2)20-13-27-24(33)31(20)21-10-11-26-23(30-21)28-15(3)16-8-9-18(19(25)12-16)22(32)29-17-6-4-5-7-17;1-9(16)10-6-7-12(13(15)8-10)14(18)17-11-4-2-3-5-11;1-6(2)7-5-13-10(16)15(7)8-3-4-12-9(11)14-8;;/h8-12,14-15,17,20H,4-7,13H2,1-3H3,(H,27,33)(H,29,32)(H,26,28,30);6-9,11H,2-5,16H2,1H3,(H,17,18);3-4,6-7H,5H2,1-2H3,(H,13,16);1H4;/t15?,20-;;7-;;/m1.1../s1.

What are the key properties of CID 160573985?

CID 160573985 has a molecular weight of 1005.33 g/mol, XLogP of 9.50, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160573985 is sourced from PubChem (CID 160573985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).