4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane)

C79H108BrN12O4P2PdSn- — CID 159566464

IUPAC4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane)
SMILESCC(C)(C)C(C)(C)C.CC(C)(C)C(C)(C)C.CC(C)(C)P.COc1cc(/C=C/C#N)cc(OC)c1-c1cccc2c(N)nc(Nc3ccc(C#N)cc3)nc12.COc1cc(/C=C/C#N)cc(OC)c1Br.C[C-](C)C.C[Sn](C)(C)c1cccc2c(N)nc(Nc3ccc(C#N)cc3)nc12.P.[Pd]
InChIInChI=1S/C26H20N6O2.C15H10N5.C11H10BrNO2.2C8H18.C4H11P.C4H9.3CH3.H3P.Pd.Sn/c1-33-21-13-17(5-4-12-27)14-22(34-2)23(21)19-6-3-7-20-24(19)31-26(32-25(20)29)30-18-10-8-16(15-28)9-11-18;16-9-10-5-7-11(8-6-10)18-15-19-13-4-2-1-3-12(13)14(17)20-15;1-14-9-6-8(4-3-5-13)7-10(15-2)11(9)12;2*1-7(2,3)8(4,5)6;1-4(2,3)5;1-4(2)3;;;;;;/h3-11,13-14H,1-2H3,(H3,29,30,31,32);1-3,5-8H,(H3,17,18,19,20);3-4,6-7H,1-2H3;2*1-6H3;5H2,1-3H3;1-3H3;4*1H3;;/q;;;;;;-1;;;;;;/b5-4+;;4-3+;;;;;;;;;;
InChIKeyKDXBUQOQUNZOAJ-ZKQHKLSWSA-N
MW1656.80 g/mol
LogP20.92
Rot. Bonds12

About 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane)

4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane) (PubChem CID 159566464) has the molecular formula C79H108BrN12O4P2PdSn- and a molecular weight of 1656.80 g/mol. Its IUPAC name is 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane).

Molecular Properties

Compound Name4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane)
PubChem CID159566464
Molecular FormulaC79H108BrN12O4P2PdSn-
Molecular Weight1656.80 g/mol
Exact Mass1655.53
IUPAC Name4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane)
SMILESCC(C)(C)C(C)(C)C.CC(C)(C)C(C)(C)C.CC(C)(C)P.COc1cc(/C=C/C#N)cc(OC)c1-c1cccc2c(N)nc(Nc3ccc(C#N)cc3)nc12.COc1cc(/C=C/C#N)cc(OC)c1Br.C[C-](C)C.C[Sn](C)(C)c1cccc2c(N)nc(Nc3ccc(C#N)cc3)nc12.P.[Pd]
InChIInChI=1S/C26H20N6O2.C15H10N5.C11H10BrNO2.2C8H18.C4H11P.C4H9.3CH3.H3P.Pd.Sn/c1-33-21-13-17(5-4-12-27)14-22(34-2)23(21)19-6-3-7-20-24(19)31-26(32-25(20)29)30-18-10-8-16(15-28)9-11-18;16-9-10-5-7-11(8-6-10)18-15-19-13-4-2-1-3-12(13)14(17)20-15;1-14-9-6-8(4-3-5-13)7-10(15-2)11(9)12;2*1-7(2,3)8(4,5)6;1-4(2,3)5;1-4(2)3;;;;;;/h3-11,13-14H,1-2H3,(H3,29,30,31,32);1-3,5-8H,(H3,17,18,19,20);3-4,6-7H,1-2H3;2*1-6H3;5H2,1-3H3;1-3H3;4*1H3;;/q;;;;;;-1;;;;;;/b5-4+;;4-3+;;;;;;;;;;
InChIKeyKDXBUQOQUNZOAJ-ZKQHKLSWSA-N
XLogP20.92
TPSA259.74 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001656.80
LogP ≤ 520.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane) with MolForge

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Related Compounds

4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile
CID 140735823
4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile
CID 170225750
8-[4-[(E)-2-aminoethenyl]-2,6-dimethoxyphenyl]-2-N-(4-aminophenyl)quinazoline-2,4-diamine
CID 139376695
4-[[4-amino-8-[4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile
CID 121439586
(E)-3-[4-[4-amino-2-[(3,5-dimethyl-2-pyridinyl)amino]quinazolin-8-yl]-3,5-dimethylphenyl]prop-2-enenitrile
CID 145111755
4-[[3-amino-6-[2-bromo-4-[(E)-2-cyanoethenyl]-6-methoxyphenoxy]-2-pyridinyl]amino]benzonitrile
CID 72950342
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71735961
4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile
CID 11962809
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluoroanilino]-6,7-dimethoxyquinolin-2-yl]amino]benzonitrile
CID 155924477
[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-2-[(5-cyano-2-pyridinyl)amino]quinazolin-6-yl]-hydroxyazanium
CID 145111709
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
CID 59535877
(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile
CID 163760795

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane)?
The IUPAC name of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane) (CID 159566464) is 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane).
What is the SMILES notation for 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane)?
The canonical SMILES for 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane) is CC(C)(C)C(C)(C)C.CC(C)(C)C(C)(C)C.CC(C)(C)P.COc1cc(/C=C/C#N)cc(OC)c1-c1cccc2c(N)nc(Nc3ccc(C#N)cc3)nc12.COc1cc(/C=C/C#N)cc(OC)c1Br.C[C-](C)C.C[Sn](C)(C)c1cccc2c(N)nc(Nc3ccc(C#N)cc3)nc12.P.[Pd].
What is the InChIKey of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane)?
The InChIKey is KDXBUQOQUNZOAJ-ZKQHKLSWSA-N. The full InChI is InChI=1S/C26H20N6O2.C15H10N5.C11H10BrNO2.2C8H18.C4H11P.C4H9.3CH3.H3P.Pd.Sn/c1-33-21-13-17(5-4-12-27)14-22(34-2)23(21)19-6-3-7-20-24(19)31-26(32-25(20)29)30-18-10-8-16(15-28)9-11-18;16-9-10-5-7-11(8-6-10)18-15-19-13-4-2-1-3-12(13)14(17)20-15;1-14-9-6-8(4-3-5-13)7-10(15-2)11(9)12;2*1-7(2,3)8(4,5)6;1-4(2,3)5;1-4(2)3;;;;;;/h3-11,13-14H,1-2H3,(H3,29,30,31,32);1-3,5-8H,(H3,17,18,19,20);3-4,6-7H,1-2H3;2*1-6H3;5H2,1-3H3;1-3H3;4*1H3;;/q;;;;;;-1;;;;;;/b5-4+;;4-3+;;;;;;;;;;.
What are the key properties of 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane)?
4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane) has a molecular weight of 1656.80 g/mol, XLogP of 20.92, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethoxyphenyl]quinazolin-2-yl]amino]benzonitrile;4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile;(E)-3-(4-bromo-3,5-dimethoxyphenyl)prop-2-enenitrile;tert-butylphosphane;2-methylpropane;palladium;phosphane;bis(2,2,3,3-tetramethylbutane) is sourced from PubChem (CID 159566464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).