CID 161423986

C64H71BCl2N10O7U — CID 161423986

About CID 161423986

CID 161423986 (PubChem CID 161423986) has the molecular formula C64H71BCl2N10O7U and a molecular weight of 1414.09 g/mol.

Molecular Properties

• Compound Name: CID 161423986
• PubChem CID: 161423986
• Molecular Formula: C64H71BCl2N10O7U
• Molecular Weight: 1414.09 g/mol
• Exact Mass: 1412.56
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)Nc1ccc(C(=O)N2[C@@H]3CC[C@H]2CC(Nc2ncc(Cl)c(C4=CCc5ccccc54)n2)C3)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.Clc1cnc(NC2C[C@H]3CC[C@@H](C2)N3)nc1C1=CCc2ccccc21.[3H][B].[U]
• InChI: InChI=1S/C32H34ClN5O3.C20H21ClN4.C12H15NO4.BH.U/c1-32(2,3)41-31(40)36-21-11-8-20(9-12-21)29(39)38-23-13-14-24(38)17-22(16-23)35-30-34-18-27(33)28(37-30)26-15-10-19-6-4-5-7-25(19)26;21-18-11-22-20(24-15-9-13-6-7-14(10-15)23-13)25-19(18)17-8-5-12-3-1-2-4-16(12)17;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;;/h4-9,11-12,15,18,22-24H,10,13-14,16-17H2,1-3H3,(H,36,40)(H,34,35,37);1-4,8,11,13-15,23H,5-7,9-10H2,(H,22,24,25);4-7H,1-3H3,(H,13,16)(H,14,15);1H;/t22?,23-,24+;13-,14+,15?;;;/i;;;1T
• InChIKey: YLUFOCZXJHYXBI-FGUYLNSESA-N
• XLogP: 12.61
• TPSA: 221.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1414.09
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	6
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 161423986?

The IUPAC name of CID 161423986 (CID 161423986) is not available.

What is the SMILES notation for CID 161423986?

The canonical SMILES for CID 161423986 is CC(C)(C)OC(=O)Nc1ccc(C(=O)N2[C@@H]3CC[C@H]2CC(Nc2ncc(Cl)c(C4=CCc5ccccc54)n2)C3)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.Clc1cnc(NC2C[C@H]3CC[C@@H](C2)N3)nc1C1=CCc2ccccc21.[3H][B].[U].

What is the InChIKey of CID 161423986?

The InChIKey is YLUFOCZXJHYXBI-FGUYLNSESA-N. The full InChI is InChI=1S/C32H34ClN5O3.C20H21ClN4.C12H15NO4.BH.U/c1-32(2,3)41-31(40)36-21-11-8-20(9-12-21)29(39)38-23-13-14-24(38)17-22(16-23)35-30-34-18-27(33)28(37-30)26-15-10-19-6-4-5-7-25(19)26;21-18-11-22-20(24-15-9-13-6-7-14(10-15)23-13)25-19(18)17-8-5-12-3-1-2-4-16(12)17;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;;/h4-9,11-12,15,18,22-24H,10,13-14,16-17H2,1-3H3,(H,36,40)(H,34,35,37);1-4,8,11,13-15,23H,5-7,9-10H2,(H,22,24,25);4-7H,1-3H3,(H,13,16)(H,14,15);1H;/t22?,23-,24+;13-,14+,15?;;;/i;;;1T;.

What are the key properties of CID 161423986?

CID 161423986 has a molecular weight of 1414.09 g/mol, XLogP of 12.61, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161423986 is sourced from PubChem (CID 161423986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).