CID 165064782

C72H89Cl2F2LiN4O10 — CID 165064782

About CID 165064782

CID 165064782 (PubChem CID 165064782) has the molecular formula C72H89Cl2F2LiN4O10 and a molecular weight of 1286.36 g/mol.

Molecular Properties

• Compound Name: CID 165064782
• PubChem CID: 165064782
• Molecular Formula: C72H89Cl2F2LiN4O10
• Molecular Weight: 1286.36 g/mol
• Exact Mass: 1284.61
• IUPAC Name: —
• SMILES: CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C)cc1=O)c1cc(-c2c(C)cccc2C)cc(Cl)c1F.Cc1cc(=O)n(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c2cc(-c3c(C)cccc3C)cc(Cl)c2F)cc1CCN1CCC1.[Li+].[O-]O
• InChI: InChI=1S/C37H46ClFN2O4.C35H42ClFN2O4.Li.H2O2/c1-7-45-35(44)21-28(30-18-29(19-31(38)37(30)39)36-24(4)10-8-11-25(36)5)20-33(42)32(16-23(2)3)41-22-27(26(6)17-34(41)43)12-15-40-13-9-14-40;1-21(2)14-30(39-20-25(24(5)15-32(39)41)10-13-38-11-7-12-38)31(40)18-26(19-33(42)43)28-16-27(17-29(36)35(28)37)34-22(3)8-6-9-23(34)4;;1-2/h8,10-11,17-19,22-23,28,32H,7,9,12-16,20-21H2,1-6H3;6,8-9,15-17,20-21,26,30H,7,10-14,18-19H2,1-5H3,(H,42,43);;1-2H/q;;+1;/p-1/t28-,32?;26-,30?;;/m00../s1
• InChIKey: RUBSKMQCZNWFEF-LWDVVGCLSA-M
• XLogP: 10.87
• TPSA: 191.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.36
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165064782?

The IUPAC name of CID 165064782 (CID 165064782) is not available.

What is the SMILES notation for CID 165064782?

The canonical SMILES for CID 165064782 is CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN2CCC2)c(C)cc1=O)c1cc(-c2c(C)cccc2C)cc(Cl)c1F.Cc1cc(=O)n(C(CC(C)C)C(=O)C[C@@H](CC(=O)O)c2cc(-c3c(C)cccc3C)cc(Cl)c2F)cc1CCN1CCC1.[Li+].[O-]O.

What is the InChIKey of CID 165064782?

The InChIKey is RUBSKMQCZNWFEF-LWDVVGCLSA-M. The full InChI is InChI=1S/C37H46ClFN2O4.C35H42ClFN2O4.Li.H2O2/c1-7-45-35(44)21-28(30-18-29(19-31(38)37(30)39)36-24(4)10-8-11-25(36)5)20-33(42)32(16-23(2)3)41-22-27(26(6)17-34(41)43)12-15-40-13-9-14-40;1-21(2)14-30(39-20-25(24(5)15-32(39)41)10-13-38-11-7-12-38)31(40)18-26(19-33(42)43)28-16-27(17-29(36)35(28)37)34-22(3)8-6-9-23(34)4;;1-2/h8,10-11,17-19,22-23,28,32H,7,9,12-16,20-21H2,1-6H3;6,8-9,15-17,20-21,26,30H,7,10-14,18-19H2,1-5H3,(H,42,43);;1-2H/q;;+1;/p-1/t28-,32?;26-,30?;;/m00../s1.

What are the key properties of CID 165064782?

CID 165064782 has a molecular weight of 1286.36 g/mol, XLogP of 10.87, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165064782 is sourced from PubChem (CID 165064782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).