CID 164814953

C44H54IrNO3- — CID 164814953

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2nc3c(cc2c1)C(C)(C)c1ccc(C(C)C)c2oc4c(C(C)C)c[c-]c-3c4c12.[Ir]
InChIInChI=1S/C31H30NO.C13H24O2.Ir/c1-16(2)20-9-10-22-26-27-23(12-11-21(17(3)4)30(27)33-29(20)26)31(6,7)24-15-19-14-18(5)8-13-25(19)32-28(22)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-9,11-17H,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRYKUQLXYWGKTSA-DZTQYQPZSA-N
MW837.14 g/mol
LogP12.66
Rot. Bonds9

About CID 164814953

CID 164814953 (PubChem CID 164814953) has the molecular formula C44H54IrNO3- and a molecular weight of 837.14 g/mol.

Molecular Properties

Compound NameCID 164814953
PubChem CID164814953
Molecular FormulaC44H54IrNO3-
Molecular Weight837.14 g/mol
Exact Mass837.37
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2nc3c(cc2c1)C(C)(C)c1ccc(C(C)C)c2oc4c(C(C)C)c[c-]c-3c4c12.[Ir]
InChIInChI=1S/C31H30NO.C13H24O2.Ir/c1-16(2)20-9-10-22-26-27-23(12-11-21(17(3)4)30(27)33-29(20)26)31(6,7)24-15-19-14-18(5)8-13-25(19)32-28(22)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-9,11-17H,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRYKUQLXYWGKTSA-DZTQYQPZSA-N
XLogP12.66
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.14
LogP ≤ 512.66
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 164814851
CID 164814851
CID 164815161
CID 164815161
CID 164815306
CID 164815306
CID 164749089
CID 164749089
CID 164814576
CID 164814576
CID 164748457
CID 164748457
CID 164815506
CID 164815506
CID 164814304
CID 164814304
CID 164814807
CID 164814807
CID 164749115
CID 164749115
CID 164748584
CID 164748584
CID 164814896
CID 164814896

Frequently Asked Questions

What is the IUPAC name of CID 164814953?
The IUPAC name of CID 164814953 (CID 164814953) is not available.
What is the SMILES notation for CID 164814953?
The canonical SMILES for CID 164814953 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2nc3c(cc2c1)C(C)(C)c1ccc(C(C)C)c2oc4c(C(C)C)c[c-]c-3c4c12.[Ir].
What is the InChIKey of CID 164814953?
The InChIKey is RYKUQLXYWGKTSA-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H30NO.C13H24O2.Ir/c1-16(2)20-9-10-22-26-27-23(12-11-21(17(3)4)30(27)33-29(20)26)31(6,7)24-15-19-14-18(5)8-13-25(19)32-28(22)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-9,11-17H,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164814953?
CID 164814953 has a molecular weight of 837.14 g/mol, XLogP of 12.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814953 is sourced from PubChem (CID 164814953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).