CID 159804411

C160H112Ir6N38 — CID 159804411

About CID 159804411

CID 159804411 (PubChem CID 159804411) has the molecular formula C160H112Ir6N38 and a molecular weight of 3720.22 g/mol.

Molecular Properties

• Compound Name: CID 159804411
• PubChem CID: 159804411
• Molecular Formula: C160H112Ir6N38
• Molecular Weight: 3720.22 g/mol
• Exact Mass: 3722.77
• IUPAC Name: —
• SMILES: CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cnn2c1c1ncccc1c1cccnc12.[c-]1cnn2c1c1ncccc1c1ccncc12.[c-]1cnn2c1c1ncccc1c1cnccc12.[c-]1cnn2c1c1ncccc1c1ncccc12.[c-]1cnn2c1c1ncccc1c1nccnc12.[c-]1cnn2c1c1ncccc1c1ncncc12
• InChI: InChI=1S/6C14H12N2.4C13H7N4.2C12H6N5.6Ir/c6*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-3-9-12-10(4-2-7-15-12)17-11(5-8-16-17)13(9)14-6-1;1-3-9-10-4-2-7-15-13(10)17-11(5-8-16-17)12(9)14-6-1;1-2-10-9-3-6-14-8-12(9)17-11(4-7-16-17)13(10)15-5-1;1-2-9-10-8-14-6-3-11(10)17-12(4-7-16-17)13(9)15-5-1;1-2-8-11(14-4-1)9-3-5-16-17(9)10-6-13-7-15-12(8)10;1-2-8-10(13-4-1)9-3-5-16-17(9)12-11(8)14-6-7-15-12;;;;;;/h6*2-7,9-11H,1H3;2*1-4,6-8H;2*1-3,5-8H;2*1-2,4-7H;;;;;;/q6*-2;6*-1;6*+3
• InChIKey: MGTBOXMATAQKNN-UHFFFAOYSA-N
• XLogP: 31.32
• TPSA: 323.14 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 6
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3720.22
LogP ≤ 5	31.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159804411?

The IUPAC name of CID 159804411 (CID 159804411) is not available.

What is the SMILES notation for CID 159804411?

The canonical SMILES for CID 159804411 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cnn2c1c1ncccc1c1cccnc12.[c-]1cnn2c1c1ncccc1c1ccncc12.[c-]1cnn2c1c1ncccc1c1cnccc12.[c-]1cnn2c1c1ncccc1c1ncccc12.[c-]1cnn2c1c1ncccc1c1nccnc12.[c-]1cnn2c1c1ncccc1c1ncncc12.

What is the InChIKey of CID 159804411?

The InChIKey is MGTBOXMATAQKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/6C14H12N2.4C13H7N4.2C12H6N5.6Ir/c6*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-3-9-12-10(4-2-7-15-12)17-11(5-8-16-17)13(9)14-6-1;1-3-9-10-4-2-7-15-13(10)17-11(5-8-16-17)12(9)14-6-1;1-2-10-9-3-6-14-8-12(9)17-11(4-7-16-17)13(10)15-5-1;1-2-9-10-8-14-6-3-11(10)17-12(4-7-16-17)13(9)15-5-1;1-2-8-11(14-4-1)9-3-5-16-17(9)10-6-13-7-15-12(8)10;1-2-8-10(13-4-1)9-3-5-16-17(9)12-11(8)14-6-7-15-12;;;;;;/h6*2-7,9-11H,1H3;2*1-4,6-8H;2*1-3,5-8H;2*1-2,4-7H;;;;;;/q6*-2;6*-1;6*+3.

What are the key properties of CID 159804411?

CID 159804411 has a molecular weight of 3720.22 g/mol, XLogP of 31.32, 6 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159804411 is sourced from PubChem (CID 159804411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).