CID 177263345

C62H65IrN3SSi-2 — CID 177263345

About CID 177263345

CID 177263345 (PubChem CID 177263345) has the molecular formula C62H65IrN3SSi-2 and a molecular weight of 1108.62 g/mol.

Molecular Properties

• Compound Name: CID 177263345
• PubChem CID: 177263345
• Molecular Formula: C62H65IrN3SSi-2
• Molecular Weight: 1108.62 g/mol
• Exact Mass: 1108.46
• IUPAC Name: —
• SMILES: [2H]C(CC)(CC)c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2sc3cc4c(ccc5ccccc54)cc3c12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir]
• InChI: InChI=1S/C47H47N2S.C15H18NSi.Ir/c1-9-30(10-2)35-21-22-36(46-44(35)40-23-32-20-19-31-15-11-12-16-34(31)39(32)26-43(40)50-46)47-48-41-17-13-14-18-42(41)49(47)45-37(28(5)6)24-33(27(3)4)25-38(45)29(7)8;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h11-21,23-30H,9-10H2,1-8H3;5-7,9-11H,1-4H3;/q2*-1;/i30D;1D3
• InChIKey: HTXUZYZMUYZGBU-DMZSJZLFSA-N
• XLogP: 17.84
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.62
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 177263345?

The IUPAC name of CID 177263345 (CID 177263345) is not available.

What is the SMILES notation for CID 177263345?

The canonical SMILES for CID 177263345 is [2H]C(CC)(CC)c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2sc3cc4c(ccc5ccccc54)cc3c12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir].

What is the InChIKey of CID 177263345?

The InChIKey is HTXUZYZMUYZGBU-DMZSJZLFSA-N. The full InChI is InChI=1S/C47H47N2S.C15H18NSi.Ir/c1-9-30(10-2)35-21-22-36(46-44(35)40-23-32-20-19-31-15-11-12-16-34(31)39(32)26-43(40)50-46)47-48-41-17-13-14-18-42(41)49(47)45-37(28(5)6)24-33(27(3)4)25-38(45)29(7)8;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h11-21,23-30H,9-10H2,1-8H3;5-7,9-11H,1-4H3;/q2*-1;/i30D;1D3;.

What are the key properties of CID 177263345?

CID 177263345 has a molecular weight of 1108.62 g/mol, XLogP of 17.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177263345 is sourced from PubChem (CID 177263345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).