CID 163569747

C174H127Ir5N10O5P5-6 — CID 163569747

About CID 163569747

CID 163569747 (PubChem CID 163569747) has the molecular formula C174H127Ir5N10O5P5-6 and a molecular weight of 3553.95 g/mol.

Molecular Properties

• Compound Name: CID 163569747
• PubChem CID: 163569747
• Molecular Formula: C174H127Ir5N10O5P5-6
• Molecular Weight: 3553.95 g/mol
• Exact Mass: 3555.69
• IUPAC Name: —
• SMILES: O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1N1C=CN(c2ccccc2)[CH-]1.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.c1ccc(-c2nc3ccccc3[n-]2)nc1
• InChI: InChI=1S/C19H11N2.C19H14N2.C19H12N.5C18H14OP.C15H12N2.C12H8N3.5Ir/c1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;5*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;;;;;/h1-8,10-12H;1-11,13-15H;1-8,10-13H;5*1-14H;1-9,11-13H;1-8H;;;;;/q-1;-2;6*-1;-2;-1;;;;2*+3
• InChIKey: ZGQRHGIPISZWRV-UHFFFAOYSA-N
• XLogP: 35.62
• TPSA: 168.38 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3553.95
LogP ≤ 5	35.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163569747?

The IUPAC name of CID 163569747 (CID 163569747) is not available.

What is the SMILES notation for CID 163569747?

The canonical SMILES for CID 163569747 is O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.O=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1N1C=CN(c2ccccc2)[CH-]1.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.c1ccc(-c2nc3ccccc3[n-]2)nc1.

What is the InChIKey of CID 163569747?

The InChIKey is ZGQRHGIPISZWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N2.C19H14N2.C19H12N.5C18H14OP.C15H12N2.C12H8N3.5Ir/c1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;5*19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;;;;;/h1-8,10-12H;1-11,13-15H;1-8,10-13H;5*1-14H;1-9,11-13H;1-8H;;;;;/q-1;-2;6*-1;-2;-1;;;;2*+3.

What are the key properties of CID 163569747?

CID 163569747 has a molecular weight of 3553.95 g/mol, XLogP of 35.62, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163569747 is sourced from PubChem (CID 163569747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).