CID 52921525

C59H52F3IrNO7PS+ — CID 52921525

About CID 52921525

CID 52921525 (PubChem CID 52921525) has the molecular formula C59H52F3IrNO7PS+ and a molecular weight of 1199.32 g/mol.

Molecular Properties

• Compound Name: CID 52921525
• PubChem CID: 52921525
• Molecular Formula: C59H52F3IrNO7PS+
• Molecular Weight: 1199.32 g/mol
• Exact Mass: 1199.28
• IUPAC Name: —
• SMILES: O=S(=O)([O-])C(F)(F)F.[CH2-][C@H](c1ccccc1OC)N([C@H](C)c1ccccc1OC)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1.[CH2][CH][CH]C.[CH]1[CH]c2ccccc2[CH][CH]c2ccccc21.[Ir+3]
• InChI: InChI=1S/C38H33NO4P.C16H12.C4H7.CHF3O3S.Ir/c1-25(29-15-9-11-19-33(29)40-3)39(26(2)30-16-10-12-20-34(30)41-4)44-42-35-23-21-27-13-5-7-17-31(27)37(35)38-32-18-8-6-14-28(32)22-24-36(38)43-44;1-2-6-14-11-12-16-8-4-3-7-15(16)10-9-13(14)5-1;1-3-4-2;2-1(3,4)8(5,6)7;/h5-26H,1H2,2-4H3;1-12H;3-4H,1H2,2H3;(H,5,6,7);/q-1;;;;+3/p-1/t25-,26-;;;;/m1..../s1
• InChIKey: OAGBIXMKGKUGAY-QKQKWMRISA-M
• XLogP: 15.80
• TPSA: 105.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1199.32
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 52921525?

The IUPAC name of CID 52921525 (CID 52921525) is not available.

What is the SMILES notation for CID 52921525?

The canonical SMILES for CID 52921525 is O=S(=O)([O-])C(F)(F)F.[CH2-][C@H](c1ccccc1OC)N([C@H](C)c1ccccc1OC)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1.[CH2][CH][CH]C.[CH]1[CH]c2ccccc2[CH][CH]c2ccccc21.[Ir+3].

What is the InChIKey of CID 52921525?

The InChIKey is OAGBIXMKGKUGAY-QKQKWMRISA-M. The full InChI is InChI=1S/C38H33NO4P.C16H12.C4H7.CHF3O3S.Ir/c1-25(29-15-9-11-19-33(29)40-3)39(26(2)30-16-10-12-20-34(30)41-4)44-42-35-23-21-27-13-5-7-17-31(27)37(35)38-32-18-8-6-14-28(32)22-24-36(38)43-44;1-2-6-14-11-12-16-8-4-3-7-15(16)10-9-13(14)5-1;1-3-4-2;2-1(3,4)8(5,6)7;/h5-26H,1H2,2-4H3;1-12H;3-4H,1H2,2H3;(H,5,6,7);/q-1;;;;+3/p-1/t25-,26-;;;;/m1..../s1.

What are the key properties of CID 52921525?

CID 52921525 has a molecular weight of 1199.32 g/mol, XLogP of 15.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 52921525 is sourced from PubChem (CID 52921525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).