(Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium

C54H71BrN6O2PdSn-4 — CID 158657553

IUPAC(Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium
SMILESC#CC#CC#CC.CCn1cccc1[Sn](C)(C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.[C-]#[N+]/C(C#N)=C\c1ccc(-c2cccn2CC)o1.[C-]#[N+]/C(C#N)=C\c1ccc(Br)o1.[Pd]
InChIInChI=1S/C14H11N3O.C8H3BrN2O.C7H4.C6H8N.4C4H9.3CH3.Pd.Sn/c1-3-17-8-4-5-13(17)14-7-6-12(18-14)9-11(10-15)16-2;1-11-6(5-10)4-7-2-3-8(9)12-7;1-3-5-7-6-4-2;1-2-7-5-3-4-6-7;4*1-4(2)3;;;;;/h4-9H,3H2,1H3;2-4H;1H,2H3;3-5H,2H2,1H3;4*1-3H3;3*1H3;;/q;;;;4*-1;;;;;/b11-9-;6-4-;;;;;;;;;;;
InChIKeyJVJQKPHASWNZFY-UUKFTQDFSA-N
MW1141.24 g/mol
LogP15.56
Rot. Bonds6

About (Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium

(Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium (PubChem CID 158657553) has the molecular formula C54H71BrN6O2PdSn-4 and a molecular weight of 1141.24 g/mol. Its IUPAC name is (Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium.

Molecular Properties

Compound Name(Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium
PubChem CID158657553
Molecular FormulaC54H71BrN6O2PdSn-4
Molecular Weight1141.24 g/mol
Exact Mass1140.29
IUPAC Name(Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium
SMILESC#CC#CC#CC.CCn1cccc1[Sn](C)(C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.[C-]#[N+]/C(C#N)=C\c1ccc(-c2cccn2CC)o1.[C-]#[N+]/C(C#N)=C\c1ccc(Br)o1.[Pd]
InChIInChI=1S/C14H11N3O.C8H3BrN2O.C7H4.C6H8N.4C4H9.3CH3.Pd.Sn/c1-3-17-8-4-5-13(17)14-7-6-12(18-14)9-11(10-15)16-2;1-11-6(5-10)4-7-2-3-8(9)12-7;1-3-5-7-6-4-2;1-2-7-5-3-4-6-7;4*1-4(2)3;;;;;/h4-9H,3H2,1H3;2-4H;1H,2H3;3-5H,2H2,1H3;4*1-3H3;3*1H3;;/q;;;;4*-1;;;;;/b11-9-;6-4-;;;;;;;;;;;
InChIKeyJVJQKPHASWNZFY-UUKFTQDFSA-N
XLogP15.56
TPSA92.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.24
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium with MolForge

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Related Compounds

(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile
CID 176640732
2-[[5-(1-methylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile
CID 129307548
(Z)-3-[2-[5-(5-bromo-1-ethylpyrrol-2-yl)furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanoprop-2-enenitrile
CID 171409056
(2Z,4E)-5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-4-yl]furan-2-yl]-2-isocyanopenta-2,4-dienenitrile
CID 165376584
2-[[5-(1-phenylpyrrol-2-yl)furan-2-yl]methylidene]propanedinitrile
CID 129307554
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
3-[2-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]furan-2-yl]-1H-indol-6-yl]furan-2-yl]-1,3-thiazol-5-yl]-2-isocyanopropanenitrile
CID 171409055
(E)-3-(5-bromofuran-2-yl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2224950
(E)-2-benzoyl-3-(5-bromofuran-2-yl)prop-2-enenitrile
CID 13327668
2-[(5-bromofuran-2-yl)methylidene]butan-1-amine
CID 79322611
(E)-3-(5-bromofuran-2-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1355894
2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]propanedinitrile
CID 736983

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium?
The IUPAC name of (Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium (CID 158657553) is (Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium.
What is the SMILES notation for (Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium?
The canonical SMILES for (Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium is C#CC#CC#CC.CCn1cccc1[Sn](C)(C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.C[C-](C)C.[C-]#[N+]/C(C#N)=C\c1ccc(-c2cccn2CC)o1.[C-]#[N+]/C(C#N)=C\c1ccc(Br)o1.[Pd].
What is the InChIKey of (Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium?
The InChIKey is JVJQKPHASWNZFY-UUKFTQDFSA-N. The full InChI is InChI=1S/C14H11N3O.C8H3BrN2O.C7H4.C6H8N.4C4H9.3CH3.Pd.Sn/c1-3-17-8-4-5-13(17)14-7-6-12(18-14)9-11(10-15)16-2;1-11-6(5-10)4-7-2-3-8(9)12-7;1-3-5-7-6-4-2;1-2-7-5-3-4-6-7;4*1-4(2)3;;;;;/h4-9H,3H2,1H3;2-4H;1H,2H3;3-5H,2H2,1H3;4*1-3H3;3*1H3;;/q;;;;4*-1;;;;;/b11-9-;6-4-;;;;;;;;;;;.
What are the key properties of (Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium?
(Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium has a molecular weight of 1141.24 g/mol, XLogP of 15.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromofuran-2-yl)-2-isocyanoprop-2-enenitrile;(Z)-3-[5-(1-ethylpyrrol-2-yl)furan-2-yl]-2-isocyanoprop-2-enenitrile;(1-ethylpyrrol-2-yl)-trimethylstannane;hepta-1,3,5-triyne;tetrakis(2-methylpropane);palladium is sourced from PubChem (CID 158657553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).