CID 164827366

C56H51FIrN4O-2 — CID 164827366

About CID 164827366

CID 164827366 (PubChem CID 164827366) has the molecular formula C56H51FIrN4O-2 and a molecular weight of 1010.28 g/mol.

Molecular Properties

• Compound Name: CID 164827366
• PubChem CID: 164827366
• Molecular Formula: C56H51FIrN4O-2
• Molecular Weight: 1010.28 g/mol
• Exact Mass: 1010.39
• IUPAC Name: —
• SMILES: Cc1cc2c(nc(-c3[c-]ccc4c3oc3cc5cc6ccccc6cc5cc34)n2-c2c(C(C)C)cccc2C(C)C)c(C)n1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)c(F)c1.[Ir]
• InChI: InChI=1S/C40H34N3O.C16H17FN.Ir/c1-22(2)30-13-9-14-31(23(3)4)38(30)43-35-17-24(5)41-25(6)37(35)42-40(43)33-16-10-15-32-34-20-28-18-26-11-7-8-12-27(26)19-29(28)21-36(34)44-39(32)33;1-11-5-7-13(14(17)9-11)15-8-6-12(10-18-15)16(2,3)4;/h7-15,17-23H,1-6H3;5-6,8-10H,1-4H3;/q2*-1;/i;1D3
• InChIKey: XAXWVNJWPURYIH-ICMJTWPQSA-N
• XLogP: 15.25
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.28
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164827366?

The IUPAC name of CID 164827366 (CID 164827366) is not available.

What is the SMILES notation for CID 164827366?

The canonical SMILES for CID 164827366 is Cc1cc2c(nc(-c3[c-]ccc4c3oc3cc5cc6ccccc6cc5cc34)n2-c2c(C(C)C)cccc2C(C)C)c(C)n1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)c(F)c1.[Ir].

What is the InChIKey of CID 164827366?

The InChIKey is XAXWVNJWPURYIH-ICMJTWPQSA-N. The full InChI is InChI=1S/C40H34N3O.C16H17FN.Ir/c1-22(2)30-13-9-14-31(23(3)4)38(30)43-35-17-24(5)41-25(6)37(35)42-40(43)33-16-10-15-32-34-20-28-18-26-11-7-8-12-27(26)19-29(28)21-36(34)44-39(32)33;1-11-5-7-13(14(17)9-11)15-8-6-12(10-18-15)16(2,3)4;/h7-15,17-23H,1-6H3;5-6,8-10H,1-4H3;/q2*-1;/i;1D3;.

What are the key properties of CID 164827366?

CID 164827366 has a molecular weight of 1010.28 g/mol, XLogP of 15.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164827366 is sourced from PubChem (CID 164827366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).