carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane

C31H40F3V- — CID 169162571

IUPACcarbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane
SMILESCC1CC1.CCC(C)C(=[V])C#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1.CCCC1CC1.[CH3-]
InChIInChI=1S/C20H17F3.C6H12.C4H8.CH3.V/c1-3-15(2)8-7-9-16-12-13-18(17-10-5-4-6-11-17)19(14-16)20(21,22)23;1-2-3-6-4-5-6;1-4-2-3-4;;/h4-6,10-15H,3H2,1-2H3;6H,2-5H2,1H3;4H,2-3H2,1H3;1H3;/q;;;-1;
InChIKeyZOECIOWSOWDKDV-UHFFFAOYSA-N
MW520.60 g/mol
LogP9.55
Rot. Bonds5

About carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane

carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane (PubChem CID 169162571) has the molecular formula C31H40F3V- and a molecular weight of 520.60 g/mol. Its IUPAC name is carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane.

Molecular Properties

Compound Namecarbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane
PubChem CID169162571
Molecular FormulaC31H40F3V-
Molecular Weight520.60 g/mol
Exact Mass520.25
IUPAC Namecarbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane
SMILESCC1CC1.CCC(C)C(=[V])C#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1.CCCC1CC1.[CH3-]
InChIInChI=1S/C20H17F3.C6H12.C4H8.CH3.V/c1-3-15(2)8-7-9-16-12-13-18(17-10-5-4-6-11-17)19(14-16)20(21,22)23;1-2-3-6-4-5-6;1-4-2-3-4;;/h4-6,10-15H,3H2,1-2H3;6H,2-5H2,1H3;4H,2-3H2,1H3;1H3;/q;;;-1;
InChIKeyZOECIOWSOWDKDV-UHFFFAOYSA-N
XLogP9.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane with MolForge

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Related Compounds

(Z)-N-[(2S)-butan-2-yl]-1-[3-(1,1-difluoroethyl)-4-phenylphenyl]pent-3-en-1-yn-3-amine
CID 169162595
1-[3-hydroxy-3-(hydroxymethyl)azetidin-1-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 170672249
3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynal
CID 169162699
N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 170672232
3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium
CID 169162556
4-phenyl-3-(trifluoromethyl)aniline
CID 16768764
methyl 3-[3-[4-phenyl-3-(trifluoromethyl)phenyl]prop-2-ynoylamino]benzoate
CID 169162649
4-(2-phenylphenyl)-3-(trifluoromethyl)benzonitrile
CID 138675545
2-phenyl-4-(4-propylcyclohexyl)benzoic acid
CID 154428118
3-[4-[3-(difluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-yn-1-one
CID 174192585
(2S)-2-amino-3-[4-phenyl-3-(trifluoromethyl)phenyl]-N-propan-2-ylpropanamide
CID 126622264
1-(3-methyl-4-phenylbut-1-ynyl)-2-(4-propylcyclohexyl)benzene
CID 142640420

Frequently Asked Questions

What is the IUPAC name of carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane?
The IUPAC name of carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane (CID 169162571) is carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane.
What is the SMILES notation for carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane?
The canonical SMILES for carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane is CC1CC1.CCC(C)C(=[V])C#Cc1ccc(-c2ccccc2)c(C(F)(F)F)c1.CCCC1CC1.[CH3-].
What is the InChIKey of carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane?
The InChIKey is ZOECIOWSOWDKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3.C6H12.C4H8.CH3.V/c1-3-15(2)8-7-9-16-12-13-18(17-10-5-4-6-11-17)19(14-16)20(21,22)23;1-2-3-6-4-5-6;1-4-2-3-4;;/h4-6,10-15H,3H2,1-2H3;6H,2-5H2,1H3;4H,2-3H2,1H3;1H3;/q;;;-1;.
What are the key properties of carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane?
carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane has a molecular weight of 520.60 g/mol, XLogP of 9.55, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;methylcyclopropane;[4-methyl-1-[4-phenyl-3-(trifluoromethyl)phenyl]hex-1-yn-3-ylidene]vanadium;propylcyclopropane is sourced from PubChem (CID 169162571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).