CID 23281518

C54H55ClF6N5O11PRu+ — CID 23281518

About CID 23281518

CID 23281518 (PubChem CID 23281518) has the molecular formula C54H55ClF6N5O11PRu+ and a molecular weight of 1231.54 g/mol.

Molecular Properties

• Compound Name: CID 23281518
• PubChem CID: 23281518
• Molecular Formula: C54H55ClF6N5O11PRu+
• Molecular Weight: 1231.54 g/mol
• Exact Mass: 1231.23
• IUPAC Name: —
• SMILES: COC(=O)[C@H]1Cc2ccc(cc2)Oc2cc(cc(O)c2OC)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)c2ccccc2)C(=O)N[C@H](c2ccccc2)C(=O)N1.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Ru+2]
• InChI: InChI=1S/C49H50ClN5O11.C5H5.F6P.Ru/c1-49(2,3)66-48(62)52-35(24-28-16-20-33(50)21-17-28)43(57)53-40(31-14-10-7-11-15-31)45(59)55-41-32-26-37(56)42(63-4)38(27-32)65-34-22-18-29(19-23-34)25-36(47(61)64-5)51-44(58)39(54-46(41)60)30-12-8-6-9-13-30;1-2-4-5-3-1;1-7(2,3,4,5)6;/h6-23,26-27,35-36,39-41,56H,24-25H2,1-5H3,(H,51,58)(H,52,62)(H,53,57)(H,54,60)(H,55,59);1-5H;;/q;;-1;+2/t35-,36-,39-,40+,41+;;;/m1.../s1
• InChIKey: ODEUYMDWBWIHLU-SFLBNPBQSA-N
• XLogP: 10.47
• TPSA: 219.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1231.54
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 23281518?

The IUPAC name of CID 23281518 (CID 23281518) is not available.

What is the SMILES notation for CID 23281518?

The canonical SMILES for CID 23281518 is COC(=O)[C@H]1Cc2ccc(cc2)Oc2cc(cc(O)c2OC)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)c2ccccc2)C(=O)N[C@H](c2ccccc2)C(=O)N1.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Ru+2].

What is the InChIKey of CID 23281518?

The InChIKey is ODEUYMDWBWIHLU-SFLBNPBQSA-N. The full InChI is InChI=1S/C49H50ClN5O11.C5H5.F6P.Ru/c1-49(2,3)66-48(62)52-35(24-28-16-20-33(50)21-17-28)43(57)53-40(31-14-10-7-11-15-31)45(59)55-41-32-26-37(56)42(63-4)38(27-32)65-34-22-18-29(19-23-34)25-36(47(61)64-5)51-44(58)39(54-46(41)60)30-12-8-6-9-13-30;1-2-4-5-3-1;1-7(2,3,4,5)6;/h6-23,26-27,35-36,39-41,56H,24-25H2,1-5H3,(H,51,58)(H,52,62)(H,53,57)(H,54,60)(H,55,59);1-5H;;/q;;-1;+2/t35-,36-,39-,40+,41+;;;/m1.../s1.

What are the key properties of CID 23281518?

CID 23281518 has a molecular weight of 1231.54 g/mol, XLogP of 10.47, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 23281518 is sourced from PubChem (CID 23281518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).