CID 164749115

C37H47IrN2O2Si- — CID 164749115

IUPAC—
SMILESCC1(C)c2cc3c([Si](C)(C)C)cccc3nc2-c2[c-]ccc3cncc1c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C24H23N2Si.C13H24O2.Ir/c1-24(2)18-12-17-20(10-7-11-21(17)27(3,4)5)26-23(18)16-9-6-8-15-13-25-14-19(24)22(15)16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-8,10-14H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGGCAAMTVTMQLAD-DZTQYQPZSA-N
MW772.10 g/mol
LogP9.30
Rot. Bonds8

About CID 164749115

CID 164749115 (PubChem CID 164749115) has the molecular formula C37H47IrN2O2Si- and a molecular weight of 772.10 g/mol.

Molecular Properties

Compound NameCID 164749115
PubChem CID164749115
Molecular FormulaC37H47IrN2O2Si-
Molecular Weight772.10 g/mol
Exact Mass772.30
IUPAC Name—
SMILESCC1(C)c2cc3c([Si](C)(C)C)cccc3nc2-c2[c-]ccc3cncc1c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C24H23N2Si.C13H24O2.Ir/c1-24(2)18-12-17-20(10-7-11-21(17)27(3,4)5)26-23(18)16-9-6-8-15-13-25-14-19(24)22(15)16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-8,10-14H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGGCAAMTVTMQLAD-DZTQYQPZSA-N
XLogP9.30
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.10
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 164749115?
The IUPAC name of CID 164749115 (CID 164749115) is not available.
What is the SMILES notation for CID 164749115?
The canonical SMILES for CID 164749115 is CC1(C)c2cc3c([Si](C)(C)C)cccc3nc2-c2[c-]ccc3cncc1c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164749115?
The InChIKey is GGCAAMTVTMQLAD-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H23N2Si.C13H24O2.Ir/c1-24(2)18-12-17-20(10-7-11-21(17)27(3,4)5)26-23(18)16-9-6-8-15-13-25-14-19(24)22(15)16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-8,10-14H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164749115?
CID 164749115 has a molecular weight of 772.10 g/mol, XLogP of 9.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164749115 is sourced from PubChem (CID 164749115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).