CID 155622018

C37H43IrN14Si2-5 — CID 155622018

IUPAC—
SMILESCn1n[n+]([Si](C)(C)C)[c-]c1-c1[c-]n([Si](C)(C)C)nn1.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21
InChIInChI=1S/C26H22N8.C11H21N6Si2.Ir/c1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-15-11(9-17(14-15)19(5,6)7)10-8-16(13-12-10)18(2,3)4;/h1-6,9,11,13-16,19-20H,7-8,17-18H2;1-7H3;/q-4;-1;
InChIKeyVGEDKNIZWOYMHU-UHFFFAOYSA-N
MW932.24 g/mol
LogP5.43
Rot. Bonds10

About CID 155622018

CID 155622018 (PubChem CID 155622018) has the molecular formula C37H43IrN14Si2-5 and a molecular weight of 932.24 g/mol.

Molecular Properties

Compound NameCID 155622018
PubChem CID155622018
Molecular FormulaC37H43IrN14Si2-5
Molecular Weight932.24 g/mol
Exact Mass932.30
IUPAC Name—
SMILESCn1n[n+]([Si](C)(C)C)[c-]c1-c1[c-]n([Si](C)(C)C)nn1.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21
InChIInChI=1S/C26H22N8.C11H21N6Si2.Ir/c1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-15-11(9-17(14-15)19(5,6)7)10-8-16(13-12-10)18(2,3)4;/h1-6,9,11,13-16,19-20H,7-8,17-18H2;1-7H3;/q-4;-1;
InChIKeyVGEDKNIZWOYMHU-UHFFFAOYSA-N
XLogP5.43
TPSA116.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.24
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155622018?
The IUPAC name of CID 155622018 (CID 155622018) is not available.
What is the SMILES notation for CID 155622018?
The canonical SMILES for CID 155622018 is Cn1n[n+]([Si](C)(C)C)[c-]c1-c1[c-]n([Si](C)(C)C)nn1.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21.
What is the InChIKey of CID 155622018?
The InChIKey is VGEDKNIZWOYMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8.C11H21N6Si2.Ir/c1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-15-11(9-17(14-15)19(5,6)7)10-8-16(13-12-10)18(2,3)4;/h1-6,9,11,13-16,19-20H,7-8,17-18H2;1-7H3;/q-4;-1;.
What are the key properties of CID 155622018?
CID 155622018 has a molecular weight of 932.24 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155622018 is sourced from PubChem (CID 155622018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).