CID 170658668

C47H55F3IrNO3- — CID 170658668

IUPAC—
SMILESCCC(CC(F)(F)F)C(=O)/C=C(\O)C(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4cc(C)ccc4c2CC(C)(C)C)-c3n1.[Ir]
InChIInChI=1S/C34H34NO.C13H21F3O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-15,17H,18-19H2,1-7H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;/i14D;;
InChIKeyCXRZDPITRGITLF-GBIAMSASSA-N
MW932.18 g/mol
LogP14.01
Rot. Bonds9

About CID 170658668

CID 170658668 (PubChem CID 170658668) has the molecular formula C47H55F3IrNO3- and a molecular weight of 932.18 g/mol.

Molecular Properties

Compound NameCID 170658668
PubChem CID170658668
Molecular FormulaC47H55F3IrNO3-
Molecular Weight932.18 g/mol
Exact Mass932.38
IUPAC Name—
SMILESCCC(CC(F)(F)F)C(=O)/C=C(\O)C(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4cc(C)ccc4c2CC(C)(C)C)-c3n1.[Ir]
InChIInChI=1S/C34H34NO.C13H21F3O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-15,17H,18-19H2,1-7H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;/i14D;;
InChIKeyCXRZDPITRGITLF-GBIAMSASSA-N
XLogP14.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.18
LogP ≤ 514.01
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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Frequently Asked Questions

What is the IUPAC name of CID 170658668?
The IUPAC name of CID 170658668 (CID 170658668) is not available.
What is the SMILES notation for CID 170658668?
The canonical SMILES for CID 170658668 is CCC(CC(F)(F)F)C(=O)/C=C(\O)C(CC)CC.[2H]c1cc2c3c(cc4c(CC(C)(C)C)cccc42)Oc2c([c-]c4cc(C)ccc4c2CC(C)(C)C)-c3n1.[Ir].
What is the InChIKey of CID 170658668?
The InChIKey is CXRZDPITRGITLF-GBIAMSASSA-N. The full InChI is InChI=1S/C34H34NO.C13H21F3O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-15,17H,18-19H2,1-7H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;/i14D;;.
What are the key properties of CID 170658668?
CID 170658668 has a molecular weight of 932.18 g/mol, XLogP of 14.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170658668 is sourced from PubChem (CID 170658668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).