CID 157433903

C157H97B4Ir4N17O-8 — CID 157433903

About CID 157433903

CID 157433903 (PubChem CID 157433903) has the molecular formula C157H97B4Ir4N17O-8 and a molecular weight of 3049.74 g/mol.

Molecular Properties

• Compound Name: CID 157433903
• PubChem CID: 157433903
• Molecular Formula: C157H97B4Ir4N17O-8
• Molecular Weight: 3049.74 g/mol
• Exact Mass: 3051.70
• IUPAC Name: —
• SMILES: [Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/4C25H15BN3.C16H9N2O.2C15H10N.C11H8N.4Ir/c4*1-4-12-20-17(9-1)18-10-3-7-15-23(18)28-25-19-11-2-6-14-22(19)27-29(25)24-16-8-5-13-21(24)26(20)28;1-2-9-17-14(8-1)13-6-3-5-11-12-7-4-10-18-16(12)19-15(11)13;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h4*1-15H;1-5,7-10H;2*1-6,8-11H;1-6,8-9H;;;;/q8*-1
• InChIKey: ZGGMGWNNDZLEMA-UHFFFAOYSA-N
• XLogP: 30.04
• TPSA: 161.83 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3049.74
LogP ≤ 5	30.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 157433903?

The IUPAC name of CID 157433903 (CID 157433903) is not available.

What is the SMILES notation for CID 157433903?

The canonical SMILES for CID 157433903 is [Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of CID 157433903?

The InChIKey is ZGGMGWNNDZLEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C25H15BN3.C16H9N2O.2C15H10N.C11H8N.4Ir/c4*1-4-12-20-17(9-1)18-10-3-7-15-23(18)28-25-19-11-2-6-14-22(19)27-29(25)24-16-8-5-13-21(24)26(20)28;1-2-9-17-14(8-1)13-6-3-5-11-12-7-4-10-18-16(12)19-15(11)13;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h4*1-15H;1-5,7-10H;2*1-6,8-11H;1-6,8-9H;;;;/q8*-1;;;;.

What are the key properties of CID 157433903?

CID 157433903 has a molecular weight of 3049.74 g/mol, XLogP of 30.04, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157433903 is sourced from PubChem (CID 157433903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).