carbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten

C31H27F3O6W — CID 135075955

IUPACcarbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=[W])C#Cc2ccc(C(F)(F)F)cc2)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C26H27F3O.5CO.W/c1-19-11-16-23(25(2,3)21-9-5-4-6-10-21)24(18-19)30-17-7-8-20-12-14-22(15-13-20)26(27,28)29;5*1-2;/h4-6,9-10,12-15,19,23-24H,11,16,18H2,1-3H3;;;;;;/t19-,23-,24-;;;;;;/m1....../s1
InChIKeyRJOACHFKVMRPAC-YUIGDBFNSA-N
MW736.39 g/mol
LogP6.35
Rot. Bonds4

About carbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten

carbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten (PubChem CID 135075955) has the molecular formula C31H27F3O6W and a molecular weight of 736.39 g/mol. Its IUPAC name is carbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten.

Molecular Properties

Compound Namecarbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten
PubChem CID135075955
Molecular FormulaC31H27F3O6W
Molecular Weight736.39 g/mol
Exact Mass736.13
IUPAC Namecarbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=[W])C#Cc2ccc(C(F)(F)F)cc2)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C26H27F3O.5CO.W/c1-19-11-16-23(25(2,3)21-9-5-4-6-10-21)24(18-19)30-17-7-8-20-12-14-22(15-13-20)26(27,28)29;5*1-2;/h4-6,9-10,12-15,19,23-24H,11,16,18H2,1-3H3;;;;;;/t19-,23-,24-;;;;;;/m1....../s1
InChIKeyRJOACHFKVMRPAC-YUIGDBFNSA-N
XLogP6.35
TPSA108.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.39
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten?
The IUPAC name of carbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten (CID 135075955) is carbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten.
What is the SMILES notation for carbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten?
The canonical SMILES for carbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=[W])C#Cc2ccc(C(F)(F)F)cc2)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].
What is the InChIKey of carbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten?
The InChIKey is RJOACHFKVMRPAC-YUIGDBFNSA-N. The full InChI is InChI=1S/C26H27F3O.5CO.W/c1-19-11-16-23(25(2,3)21-9-5-4-6-10-21)24(18-19)30-17-7-8-20-12-14-22(15-13-20)26(27,28)29;5*1-2;/h4-6,9-10,12-15,19,23-24H,11,16,18H2,1-3H3;;;;;;/t19-,23-,24-;;;;;;/m1....../s1.
What are the key properties of carbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten?
carbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten has a molecular weight of 736.39 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;[1-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]tungsten is sourced from PubChem (CID 135075955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).