CID 170658869

C47H58IrNO3- — CID 170658869

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[Ir]
InChIInChI=1S/C33H32NO.C14H26O2.Ir/c1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h7-15,17H,18-19H2,1-6H3;10-11,16H,6-9H2,1-5H3;/q-1;;/b;13-10-;/i15D;;
InChIKeyUOXOUGGDQJIFDA-SRUTTWPYSA-N
MW878.21 g/mol
LogP13.55
Rot. Bonds9

About CID 170658869

CID 170658869 (PubChem CID 170658869) has the molecular formula C47H58IrNO3- and a molecular weight of 878.21 g/mol.

Molecular Properties

Compound NameCID 170658869
PubChem CID170658869
Molecular FormulaC47H58IrNO3-
Molecular Weight878.21 g/mol
Exact Mass878.41
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[Ir]
InChIInChI=1S/C33H32NO.C14H26O2.Ir/c1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h7-15,17H,18-19H2,1-6H3;10-11,16H,6-9H2,1-5H3;/q-1;;/b;13-10-;/i15D;;
InChIKeyUOXOUGGDQJIFDA-SRUTTWPYSA-N
XLogP13.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.21
LogP ≤ 513.55
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 170658986
CID 170658986
CID 172545523
CID 172545523
CID 168733230
CID 168733230
CID 170658904
CID 170658904
CID 170658484
CID 170658484
CID 170659204
CID 170659204
CID 170658526
CID 170658526
CID 170658587
CID 170658587
CID 166496800
CID 166496800
CID 170658729
CID 170658729
CID 176607128
CID 176607128
CID 177073408
CID 177073408

Frequently Asked Questions

What is the IUPAC name of CID 170658869?
The IUPAC name of CID 170658869 (CID 170658869) is not available.
What is the SMILES notation for CID 170658869?
The canonical SMILES for CID 170658869 is CCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4ccccc4c2CC(C)(C)C)-c3n1.[Ir].
What is the InChIKey of CID 170658869?
The InChIKey is UOXOUGGDQJIFDA-SRUTTWPYSA-N. The full InChI is InChI=1S/C33H32NO.C14H26O2.Ir/c1-32(2,3)18-21-11-9-13-23-24-14-15-34-30-26-16-20-10-7-8-12-22(20)27(19-33(4,5)6)31(26)35-28(29(24)30)17-25(21)23;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h7-15,17H,18-19H2,1-6H3;10-11,16H,6-9H2,1-5H3;/q-1;;/b;13-10-;/i15D;;.
What are the key properties of CID 170658869?
CID 170658869 has a molecular weight of 878.21 g/mol, XLogP of 13.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170658869 is sourced from PubChem (CID 170658869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).