CID 166496800

C43H53F3IrNO3- — CID 166496800

IUPAC—
SMILESCCC(CC(F)(F)F)C(=O)/C=C(\O)C(CC)CC.Cc1cnc2c3c(cc(CC(C)(C)C)cc13)Oc1c-2[c-]c2ccccc2c1CC(C)(C)C.[Ir]
InChIInChI=1S/C30H32NO.C13H21F3O2.Ir/c1-18-17-31-27-23-14-20-10-8-9-11-21(20)24(16-30(5,6)7)28(23)32-25-13-19(15-29(2,3)4)12-22(18)26(25)27;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-13,17H,15-16H2,1-7H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;
InChIKeyBWQIXPLOKUBDRN-HUZFCYHXSA-N
MW881.11 g/mol
LogP12.86
Rot. Bonds9

About CID 166496800

CID 166496800 (PubChem CID 166496800) has the molecular formula C43H53F3IrNO3- and a molecular weight of 881.11 g/mol.

Molecular Properties

Compound NameCID 166496800
PubChem CID166496800
Molecular FormulaC43H53F3IrNO3-
Molecular Weight881.11 g/mol
Exact Mass881.36
IUPAC Name—
SMILESCCC(CC(F)(F)F)C(=O)/C=C(\O)C(CC)CC.Cc1cnc2c3c(cc(CC(C)(C)C)cc13)Oc1c-2[c-]c2ccccc2c1CC(C)(C)C.[Ir]
InChIInChI=1S/C30H32NO.C13H21F3O2.Ir/c1-18-17-31-27-23-14-20-10-8-9-11-21(20)24(16-30(5,6)7)28(23)32-25-13-19(15-29(2,3)4)12-22(18)26(25)27;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-13,17H,15-16H2,1-7H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;
InChIKeyBWQIXPLOKUBDRN-HUZFCYHXSA-N
XLogP12.86
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.11
LogP ≤ 512.86
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

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Frequently Asked Questions

What is the IUPAC name of CID 166496800?
The IUPAC name of CID 166496800 (CID 166496800) is not available.
What is the SMILES notation for CID 166496800?
The canonical SMILES for CID 166496800 is CCC(CC(F)(F)F)C(=O)/C=C(\O)C(CC)CC.Cc1cnc2c3c(cc(CC(C)(C)C)cc13)Oc1c-2[c-]c2ccccc2c1CC(C)(C)C.[Ir].
What is the InChIKey of CID 166496800?
The InChIKey is BWQIXPLOKUBDRN-HUZFCYHXSA-N. The full InChI is InChI=1S/C30H32NO.C13H21F3O2.Ir/c1-18-17-31-27-23-14-20-10-8-9-11-21(20)24(16-30(5,6)7)28(23)32-25-13-19(15-29(2,3)4)12-22(18)26(25)27;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-13,17H,15-16H2,1-7H3;7,9-10,17H,4-6,8H2,1-3H3;/q-1;;/b;11-7-;.
What are the key properties of CID 166496800?
CID 166496800 has a molecular weight of 881.11 g/mol, XLogP of 12.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166496800 is sourced from PubChem (CID 166496800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).