CID 176812317

C37H41F3IrN3O2Si- — CID 176812317

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si](C)(C)c1cc2ncnc3c4[c-]c(C(F)(F)F)cc5c6ccccc6n(c(c1)c23)c45.[Ir]
InChIInChI=1S/C24H17F3N3Si.C13H24O2.Ir/c1-31(2,3)14-10-18-21-20(11-14)30-19-7-5-4-6-15(19)16-8-13(24(25,26)27)9-17(23(16)30)22(21)29-12-28-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-12H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCMRZCUBOYMPCGK-DZTQYQPZSA-N
MW837.05 g/mol
LogP10.01
Rot. Bonds8

About CID 176812317

CID 176812317 (PubChem CID 176812317) has the molecular formula C37H41F3IrN3O2Si- and a molecular weight of 837.05 g/mol.

Molecular Properties

Compound NameCID 176812317
PubChem CID176812317
Molecular FormulaC37H41F3IrN3O2Si-
Molecular Weight837.05 g/mol
Exact Mass837.26
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si](C)(C)c1cc2ncnc3c4[c-]c(C(F)(F)F)cc5c6ccccc6n(c(c1)c23)c45.[Ir]
InChIInChI=1S/C24H17F3N3Si.C13H24O2.Ir/c1-31(2,3)14-10-18-21-20(11-14)30-19-7-5-4-6-15(19)16-8-13(24(25,26)27)9-17(23(16)30)22(21)29-12-28-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-12H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCMRZCUBOYMPCGK-DZTQYQPZSA-N
XLogP10.01
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.05
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176812317?
The IUPAC name of CID 176812317 (CID 176812317) is not available.
What is the SMILES notation for CID 176812317?
The canonical SMILES for CID 176812317 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si](C)(C)c1cc2ncnc3c4[c-]c(C(F)(F)F)cc5c6ccccc6n(c(c1)c23)c45.[Ir].
What is the InChIKey of CID 176812317?
The InChIKey is CMRZCUBOYMPCGK-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H17F3N3Si.C13H24O2.Ir/c1-31(2,3)14-10-18-21-20(11-14)30-19-7-5-4-6-15(19)16-8-13(24(25,26)27)9-17(23(16)30)22(21)29-12-28-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-12H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 176812317?
CID 176812317 has a molecular weight of 837.05 g/mol, XLogP of 10.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176812317 is sourced from PubChem (CID 176812317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).