CID 164805281

C73H46IrN5 — CID 164805281

About CID 164805281

CID 164805281 (PubChem CID 164805281) has the molecular formula C73H46IrN5 and a molecular weight of 1185.42 g/mol.

Molecular Properties

• Compound Name: CID 164805281
• PubChem CID: 164805281
• Molecular Formula: C73H46IrN5
• Molecular Weight: 1185.42 g/mol
• Exact Mass: 1185.34
• IUPAC Name: —
• SMILES: Cc1cc[c-]c2c3ncc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6[c-]cccc6)nc5)cc(-c5ccccc5-c5ccc(-c6[c-]cccc6)nc5)c4)c(-c4ccc(-c5ccccc5)cc4)c3c3ccnn3c12.[Ir+3]
• InChI: InChI=1S/C73H46N5.Ir/c1-48-18-17-31-65-72-71(69-40-41-77-78(69)73(48)65)70(53-34-32-50(33-35-53)49-19-5-2-6-20-49)66(47-76-72)64-30-16-15-29-63(64)58-43-56(61-27-13-11-25-59(61)54-36-38-67(74-45-54)51-21-7-3-8-22-51)42-57(44-58)62-28-14-12-26-60(62)55-37-39-68(75-46-55)52-23-9-4-10-24-52;/h2-21,23,25-30,32-47H,1H3;/q-3;+3
• InChIKey: ZMTHSNVBDFKQLQ-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.42
LogP ≤ 5	18.20
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164805281?

The IUPAC name of CID 164805281 (CID 164805281) is not available.

What is the SMILES notation for CID 164805281?

The canonical SMILES for CID 164805281 is Cc1cc[c-]c2c3ncc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6[c-]cccc6)nc5)cc(-c5ccccc5-c5ccc(-c6[c-]cccc6)nc5)c4)c(-c4ccc(-c5ccccc5)cc4)c3c3ccnn3c12.[Ir+3].

What is the InChIKey of CID 164805281?

The InChIKey is ZMTHSNVBDFKQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H46N5.Ir/c1-48-18-17-31-65-72-71(69-40-41-77-78(69)73(48)65)70(53-34-32-50(33-35-53)49-19-5-2-6-20-49)66(47-76-72)64-30-16-15-29-63(64)58-43-56(61-27-13-11-25-59(61)54-36-38-67(74-45-54)51-21-7-3-8-22-51)42-57(44-58)62-28-14-12-26-60(62)55-37-39-68(75-46-55)52-23-9-4-10-24-52;/h2-21,23,25-30,32-47H,1H3;/q-3;+3.

What are the key properties of CID 164805281?

CID 164805281 has a molecular weight of 1185.42 g/mol, XLogP of 18.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164805281 is sourced from PubChem (CID 164805281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).