CID 164723462

C47H61F3IrNO3- — CID 164723462

IUPAC—
SMILESCC(C)(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/C34H40NO.C13H21F3O2.Ir/c1-32(2,3)18-21-10-11-25-24(14-21)17-26-30-29-23(12-13-35-30)15-22(19-33(4,5)6)16-28(29)36-31(26)27(25)20-34(7,8)9;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h10-16H,18-20H2,1-9H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;
InChIKeyJWSYKMNBBCDOHK-HUZFCYHXSA-N
MW937.22 g/mol
LogP14.14
Rot. Bonds10

About CID 164723462

CID 164723462 (PubChem CID 164723462) has the molecular formula C47H61F3IrNO3- and a molecular weight of 937.22 g/mol.

Molecular Properties

Compound NameCID 164723462
PubChem CID164723462
Molecular FormulaC47H61F3IrNO3-
Molecular Weight937.22 g/mol
Exact Mass937.42
IUPAC Name—
SMILESCC(C)(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/C34H40NO.C13H21F3O2.Ir/c1-32(2,3)18-21-10-11-25-24(14-21)17-26-30-29-23(12-13-35-30)15-22(19-33(4,5)6)16-28(29)36-31(26)27(25)20-34(7,8)9;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h10-16H,18-20H2,1-9H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;
InChIKeyJWSYKMNBBCDOHK-HUZFCYHXSA-N
XLogP14.14
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.22
LogP ≤ 514.14
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 164723462?
The IUPAC name of CID 164723462 (CID 164723462) is not available.
What is the SMILES notation for CID 164723462?
The canonical SMILES for CID 164723462 is CC(C)(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 164723462?
The InChIKey is JWSYKMNBBCDOHK-HUZFCYHXSA-N. The full InChI is InChI=1S/C34H40NO.C13H21F3O2.Ir/c1-32(2,3)18-21-10-11-25-24(14-21)17-26-30-29-23(12-13-35-30)15-22(19-33(4,5)6)16-28(29)36-31(26)27(25)20-34(7,8)9;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h10-16H,18-20H2,1-9H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;.
What are the key properties of CID 164723462?
CID 164723462 has a molecular weight of 937.22 g/mol, XLogP of 14.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164723462 is sourced from PubChem (CID 164723462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).