CID 164723162

C46H59F3IrNO3- — CID 164723162

IUPAC—
SMILESCC(C)Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2cc(CC(C)(C)C)cc(c12)O3.CCC(CC(F)(F)F)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H38NO.C13H21F3O2.Ir/c1-20(2)13-21-9-10-25-24(14-21)17-26-30-29-23(11-12-34-30)15-22(18-32(3,4)5)16-28(29)35-31(26)27(25)19-33(6,7)8;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h9-12,14-16,20H,13,18-19H2,1-8H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;
InChIKeyPVHHIZJGVBRLDL-HUZFCYHXSA-N
MW923.19 g/mol
LogP13.75
Rot. Bonds11

About CID 164723162

CID 164723162 (PubChem CID 164723162) has the molecular formula C46H59F3IrNO3- and a molecular weight of 923.19 g/mol.

Molecular Properties

Compound NameCID 164723162
PubChem CID164723162
Molecular FormulaC46H59F3IrNO3-
Molecular Weight923.19 g/mol
Exact Mass923.41
IUPAC Name—
SMILESCC(C)Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2cc(CC(C)(C)C)cc(c12)O3.CCC(CC(F)(F)F)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H38NO.C13H21F3O2.Ir/c1-20(2)13-21-9-10-25-24(14-21)17-26-30-29-23(11-12-34-30)15-22(18-32(3,4)5)16-28(29)35-31(26)27(25)19-33(6,7)8;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h9-12,14-16,20H,13,18-19H2,1-8H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;
InChIKeyPVHHIZJGVBRLDL-HUZFCYHXSA-N
XLogP13.75
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.19
LogP ≤ 513.75
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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Frequently Asked Questions

What is the IUPAC name of CID 164723162?
The IUPAC name of CID 164723162 (CID 164723162) is not available.
What is the SMILES notation for CID 164723162?
The canonical SMILES for CID 164723162 is CC(C)Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2cc(CC(C)(C)C)cc(c12)O3.CCC(CC(F)(F)F)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164723162?
The InChIKey is PVHHIZJGVBRLDL-HUZFCYHXSA-N. The full InChI is InChI=1S/C33H38NO.C13H21F3O2.Ir/c1-20(2)13-21-9-10-25-24(14-21)17-26-30-29-23(11-12-34-30)15-22(18-32(3,4)5)16-28(29)35-31(26)27(25)19-33(6,7)8;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h9-12,14-16,20H,13,18-19H2,1-8H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;.
What are the key properties of CID 164723162?
CID 164723162 has a molecular weight of 923.19 g/mol, XLogP of 13.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164723162 is sourced from PubChem (CID 164723162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).