CID 167365877

C40H49IrN2O2Si- — CID 167365877

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1cc2cc([Si](C)(C)C)cc3c2c(n1)c1[c-]c(C)cc2c4ccccc4n3c12.[Ir]
InChIInChI=1S/C25H21N2Si.C15H28O2.Ir/c1-15-11-19-18-7-5-6-8-21(18)27-22-14-17(28(2,3)4)13-16-9-10-26-24(23(16)22)20(12-15)25(19)27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-11,13-14H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i10D;;
InChIKeyPKDWPELSCFIPOS-DPACJJLISA-N
MW811.15 g/mol
LogP10.69
Rot. Bonds8

About CID 167365877

CID 167365877 (PubChem CID 167365877) has the molecular formula C40H49IrN2O2Si- and a molecular weight of 811.15 g/mol.

Molecular Properties

Compound NameCID 167365877
PubChem CID167365877
Molecular FormulaC40H49IrN2O2Si-
Molecular Weight811.15 g/mol
Exact Mass811.33
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1cc2cc([Si](C)(C)C)cc3c2c(n1)c1[c-]c(C)cc2c4ccccc4n3c12.[Ir]
InChIInChI=1S/C25H21N2Si.C15H28O2.Ir/c1-15-11-19-18-7-5-6-8-21(18)27-22-14-17(28(2,3)4)13-16-9-10-26-24(23(16)22)20(12-15)25(19)27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-11,13-14H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i10D;;
InChIKeyPKDWPELSCFIPOS-DPACJJLISA-N
XLogP10.69
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.15
LogP ≤ 510.69
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167365877?
The IUPAC name of CID 167365877 (CID 167365877) is not available.
What is the SMILES notation for CID 167365877?
The canonical SMILES for CID 167365877 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1cc2cc([Si](C)(C)C)cc3c2c(n1)c1[c-]c(C)cc2c4ccccc4n3c12.[Ir].
What is the InChIKey of CID 167365877?
The InChIKey is PKDWPELSCFIPOS-DPACJJLISA-N. The full InChI is InChI=1S/C25H21N2Si.C15H28O2.Ir/c1-15-11-19-18-7-5-6-8-21(18)27-22-14-17(28(2,3)4)13-16-9-10-26-24(23(16)22)20(12-15)25(19)27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-11,13-14H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i10D;;.
What are the key properties of CID 167365877?
CID 167365877 has a molecular weight of 811.15 g/mol, XLogP of 10.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167365877 is sourced from PubChem (CID 167365877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).