CID 167332375

C57H55IrN3OSi-2 — CID 167332375

About CID 167332375

CID 167332375 (PubChem CID 167332375) has the molecular formula C57H55IrN3OSi-2 and a molecular weight of 1018.39 g/mol.

Molecular Properties

• Compound Name: CID 167332375
• PubChem CID: 167332375
• Molecular Formula: C57H55IrN3OSi-2
• Molecular Weight: 1018.39 g/mol
• Exact Mass: 1018.38
• IUPAC Name: —
• SMILES: CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc3oc4ccc5c6ccccc6ccc5c4c3c2)nc2ccccc21.[Ir]
• InChI: InChI=1S/C39H31N2O.C18H24NSi.Ir/c1-23(2)27-12-9-13-28(24(3)4)38(27)41-34-15-8-7-14-33(34)40-39(41)26-17-20-35-32(22-26)37-31-18-16-25-10-5-6-11-29(25)30(31)19-21-36(37)42-35;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-16,18-24H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: DZFPWOAOCCGHMC-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.39
LogP ≤ 5	15.24
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 167332375?

The IUPAC name of CID 167332375 (CID 167332375) is not available.

What is the SMILES notation for CID 167332375?

The canonical SMILES for CID 167332375 is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc3oc4ccc5c6ccccc6ccc5c4c3c2)nc2ccccc21.[Ir].

What is the InChIKey of CID 167332375?

The InChIKey is DZFPWOAOCCGHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N2O.C18H24NSi.Ir/c1-23(2)27-12-9-13-28(24(3)4)38(27)41-34-15-8-7-14-33(34)40-39(41)26-17-20-35-32(22-26)37-31-18-16-25-10-5-6-11-29(25)30(31)19-21-36(37)42-35;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-16,18-24H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.

What are the key properties of CID 167332375?

CID 167332375 has a molecular weight of 1018.39 g/mol, XLogP of 15.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167332375 is sourced from PubChem (CID 167332375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).