CID 164748808

C38H48IrNO2Si- — CID 164748808

IUPAC—
SMILESCC1(C)c2c(ncc3ccc([Si](C)(C)C)cc23)-c2[c-]ccc3cccc1c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C25H24NSi.C13H24O2.Ir/c1-25(2)21-11-7-9-16-8-6-10-19(22(16)21)24-23(25)20-14-18(27(3,4)5)13-12-17(20)15-26-24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11-15H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGJSUELJWSNKZBB-DZTQYQPZSA-N
MW771.11 g/mol
LogP9.91
Rot. Bonds8

About CID 164748808

CID 164748808 (PubChem CID 164748808) has the molecular formula C38H48IrNO2Si- and a molecular weight of 771.11 g/mol.

Molecular Properties

Compound NameCID 164748808
PubChem CID164748808
Molecular FormulaC38H48IrNO2Si-
Molecular Weight771.11 g/mol
Exact Mass771.31
IUPAC Name—
SMILESCC1(C)c2c(ncc3ccc([Si](C)(C)C)cc23)-c2[c-]ccc3cccc1c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C25H24NSi.C13H24O2.Ir/c1-25(2)21-11-7-9-16-8-6-10-19(22(16)21)24-23(25)20-14-18(27(3,4)5)13-12-17(20)15-26-24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11-15H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGJSUELJWSNKZBB-DZTQYQPZSA-N
XLogP9.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.11
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

CID 164749181
CID 164749181
CID 164814440
CID 164814440
CID 164814429
CID 164814429
CID 164748584
CID 164748584
CID 164814304
CID 164814304
CID 164749115
CID 164749115
CID 164748454
CID 164748454
CID 164748968
CID 164748968
CID 164748457
CID 164748457
CID 164815126
CID 164815126
CID 165170297
CID 165170297
CID 164748804
CID 164748804

Frequently Asked Questions

What is the IUPAC name of CID 164748808?
The IUPAC name of CID 164748808 (CID 164748808) is not available.
What is the SMILES notation for CID 164748808?
The canonical SMILES for CID 164748808 is CC1(C)c2c(ncc3ccc([Si](C)(C)C)cc23)-c2[c-]ccc3cccc1c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164748808?
The InChIKey is GJSUELJWSNKZBB-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H24NSi.C13H24O2.Ir/c1-25(2)21-11-7-9-16-8-6-10-19(22(16)21)24-23(25)20-14-18(27(3,4)5)13-12-17(20)15-26-24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11-15H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164748808?
CID 164748808 has a molecular weight of 771.11 g/mol, XLogP of 9.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748808 is sourced from PubChem (CID 164748808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).