CID 164814851

C41H48IrNO3- — CID 164814851

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c[c-]c2c3c1oc1c(C(C)C)ccc(c13)C(C)(C)c1cc3ccccc3nc1-2.[Ir]
InChIInChI=1S/C28H24NO.C13H24O2.Ir/c1-15(2)18-12-13-20-24-23-19(11-10-16(3)26(23)30-27(18)24)25-21(28(20,4)5)14-17-8-6-7-9-22(17)29-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,12-15H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJFSCXPFGYOWKKM-DZTQYQPZSA-N
MW795.06 g/mol
LogP11.54
Rot. Bonds8

About CID 164814851

CID 164814851 (PubChem CID 164814851) has the molecular formula C41H48IrNO3- and a molecular weight of 795.06 g/mol.

Molecular Properties

Compound NameCID 164814851
PubChem CID164814851
Molecular FormulaC41H48IrNO3-
Molecular Weight795.06 g/mol
Exact Mass795.33
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c[c-]c2c3c1oc1c(C(C)C)ccc(c13)C(C)(C)c1cc3ccccc3nc1-2.[Ir]
InChIInChI=1S/C28H24NO.C13H24O2.Ir/c1-15(2)18-12-13-20-24-23-19(11-10-16(3)26(23)30-27(18)24)25-21(28(20,4)5)14-17-8-6-7-9-22(17)29-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,12-15H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJFSCXPFGYOWKKM-DZTQYQPZSA-N
XLogP11.54
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.06
LogP ≤ 511.54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 164815306
CID 164815306
CID 164814953
CID 164814953
CID 164815161
CID 164815161
CID 164748457
CID 164748457
CID 164749089
CID 164749089
CID 164814807
CID 164814807
CID 164814304
CID 164814304
CID 164814896
CID 164814896
CID 164815506
CID 164815506
CID 164748584
CID 164748584
CID 164749115
CID 164749115
CID 164815323
CID 164815323

Frequently Asked Questions

What is the IUPAC name of CID 164814851?
The IUPAC name of CID 164814851 (CID 164814851) is not available.
What is the SMILES notation for CID 164814851?
The canonical SMILES for CID 164814851 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c[c-]c2c3c1oc1c(C(C)C)ccc(c13)C(C)(C)c1cc3ccccc3nc1-2.[Ir].
What is the InChIKey of CID 164814851?
The InChIKey is JFSCXPFGYOWKKM-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H24NO.C13H24O2.Ir/c1-15(2)18-12-13-20-24-23-19(11-10-16(3)26(23)30-27(18)24)25-21(28(20,4)5)14-17-8-6-7-9-22(17)29-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,12-15H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164814851?
CID 164814851 has a molecular weight of 795.06 g/mol, XLogP of 11.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814851 is sourced from PubChem (CID 164814851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).