CID 166029980

C40H49IrN2O2Si- — CID 166029980

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c2c3nccc4cc([Si](C)(C)C)cc(c43)n3c4ccccc4c(c1)c23.[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-;
InChIKeyPKDWPELSCFIPOS-SWPBDETKSA-N
MW810.15 g/mol
LogP10.69
Rot. Bonds8

About CID 166029980

CID 166029980 (PubChem CID 166029980) has the molecular formula C40H49IrN2O2Si- and a molecular weight of 810.15 g/mol.

Molecular Properties

Compound NameCID 166029980
PubChem CID166029980
Molecular FormulaC40H49IrN2O2Si-
Molecular Weight810.15 g/mol
Exact Mass810.32
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c2c3nccc4cc([Si](C)(C)C)cc(c43)n3c4ccccc4c(c1)c23.[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-;
InChIKeyPKDWPELSCFIPOS-SWPBDETKSA-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 ≤ 500810.15
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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Related Compounds

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CID 164814880
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CID 176607028
CID 176607028
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);iridium
CID 171052110

Frequently Asked Questions

What is the IUPAC name of CID 166029980?
The IUPAC name of CID 166029980 (CID 166029980) is not available.
What is the SMILES notation for CID 166029980?
The canonical SMILES for CID 166029980 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c2c3nccc4cc([Si](C)(C)C)cc(c43)n3c4ccccc4c(c1)c23.[Ir].
What is the InChIKey of CID 166029980?
The InChIKey is PKDWPELSCFIPOS-SWPBDETKSA-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-;.
What are the key properties of CID 166029980?
CID 166029980 has a molecular weight of 810.15 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 166029980 is sourced from PubChem (CID 166029980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).