CID 155645257

C36H29F3IrN11Si-5 — CID 155645257

IUPAC—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.C[Si](C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.[Ir]
InChIInChI=1S/C21H15F3N6Si.C15H14N5.Ir/c1-31(2,20-10-17(28-29-20)21(22,23)24)19-5-3-4-18(27-19)30-15-6-8-25-11-13(15)14-12-26-9-7-16(14)30;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h3-6,8-12H,1-2H3;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyGEXQAMMQKFAMHN-UHFFFAOYSA-N
MW893.00 g/mol
LogP5.00
Rot. Bonds5

About CID 155645257

CID 155645257 (PubChem CID 155645257) has the molecular formula C36H29F3IrN11Si-5 and a molecular weight of 893.00 g/mol.

Molecular Properties

Compound NameCID 155645257
PubChem CID155645257
Molecular FormulaC36H29F3IrN11Si-5
Molecular Weight893.00 g/mol
Exact Mass893.20
IUPAC Name—
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.C[Si](C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.[Ir]
InChIInChI=1S/C21H15F3N6Si.C15H14N5.Ir/c1-31(2,20-10-17(28-29-20)21(22,23)24)19-5-3-4-18(27-19)30-15-6-8-25-11-13(15)14-12-26-9-7-16(14)30;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h3-6,8-12H,1-2H3;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyGEXQAMMQKFAMHN-UHFFFAOYSA-N
XLogP5.00
TPSA107.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.00
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 155645257?
The IUPAC name of CID 155645257 (CID 155645257) is not available.
What is the SMILES notation for CID 155645257?
The canonical SMILES for CID 155645257 is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.C[Si](C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.[Ir].
What is the InChIKey of CID 155645257?
The InChIKey is GEXQAMMQKFAMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6Si.C15H14N5.Ir/c1-31(2,20-10-17(28-29-20)21(22,23)24)19-5-3-4-18(27-19)30-15-6-8-25-11-13(15)14-12-26-9-7-16(14)30;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h3-6,8-12H,1-2H3;3-8,11-12H,1-2H3;/q-2;-3;.
What are the key properties of CID 155645257?
CID 155645257 has a molecular weight of 893.00 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155645257 is sourced from PubChem (CID 155645257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).