1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine

C172H325N — CID 158977964

IUPAC1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine
SMILESC.C.C.C.C/C(=C(/C)c1ccc(/C(C)=C(\C)c2ccccc2)cc1)c1ccccc1.C/C(=C(/C)c1ccccc1)c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#CC.CC#Cc1ccccc1.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)c1ccc(C(C)=C(C)C)cc1.CC(C)=C(C)c1ccccc1.CC(C)=C(C)c1ccccc1.c1ccncc1
InChIInChI=1S/C26H26.C16H16.C16H22.2C11H14.C9H8.2C6H12.C5H5N.C4H6.29C2H6.4CH4/c1-19(23-11-7-5-8-12-23)21(3)25-15-17-26(18-16-25)22(4)20(2)24-13-9-6-10-14-24;1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16;1-11(2)13(5)15-7-9-16(10-8-15)14(6)12(3)4;2*1-9(2)10(3)11-7-5-4-6-8-11;1-2-6-9-7-4-3-5-8-9;2*1-5(2)6(3)4;1-2-4-6-5-3-1;1-3-4-2;29*1-2;;;;/h5-18H,1-4H3;3-12H,1-2H3;7-10H,1-6H3;2*4-8H,1-3H3;3-5,7-8H,1H3;2*1-4H3;1-5H;1-2H3;29*1-2H3;4*1H4/b21-19+,22-20+;14-13+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyJOQAFWRWJDTOJB-BMGBQXNASA-N
MW2407.50 g/mol
LogP65.74
Rot. Bonds10

About 1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine

1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine (PubChem CID 158977964) has the molecular formula C172H325N and a molecular weight of 2407.50 g/mol. Its IUPAC name is 1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine.

Molecular Properties

Compound Name1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine
PubChem CID158977964
Molecular FormulaC172H325N
Molecular Weight2407.50 g/mol
Exact Mass2405.55
IUPAC Name1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine
SMILESC.C.C.C.C/C(=C(/C)c1ccc(/C(C)=C(\C)c2ccccc2)cc1)c1ccccc1.C/C(=C(/C)c1ccccc1)c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#CC.CC#Cc1ccccc1.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)c1ccc(C(C)=C(C)C)cc1.CC(C)=C(C)c1ccccc1.CC(C)=C(C)c1ccccc1.c1ccncc1
InChIInChI=1S/C26H26.C16H16.C16H22.2C11H14.C9H8.2C6H12.C5H5N.C4H6.29C2H6.4CH4/c1-19(23-11-7-5-8-12-23)21(3)25-15-17-26(18-16-25)22(4)20(2)24-13-9-6-10-14-24;1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16;1-11(2)13(5)15-7-9-16(10-8-15)14(6)12(3)4;2*1-9(2)10(3)11-7-5-4-6-8-11;1-2-6-9-7-4-3-5-8-9;2*1-5(2)6(3)4;1-2-4-6-5-3-1;1-3-4-2;29*1-2;;;;/h5-18H,1-4H3;3-12H,1-2H3;7-10H,1-6H3;2*4-8H,1-3H3;3-5,7-8H,1H3;2*1-4H3;1-5H;1-2H3;29*1-2H3;4*1H4/b21-19+,22-20+;14-13+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyJOQAFWRWJDTOJB-BMGBQXNASA-N
XLogP65.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms173
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002407.50
LogP ≤ 565.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine with MolForge

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Related Compounds

ethane;3-methylbut-2-en-2-ylbenzene
CID 91173123
prop-1-ynylbenzene
CID 142310164
aniline;2,3-dimethylbut-2-ene;ethane;pyridine
CID 123663705
but-2-yne;bis(prop-1-yne);prop-1-ynylbenzene
CID 167573718
tetrakis(pyridine);1,2,2-triphenylethenylbenzene
CID 175604996
benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene
CID 175437974
ethane;methane;pyridine
CID 159650211
1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene
CID 159634981
[4-methyl-3-(2-phenylethynyl)pent-3-en-1-ynyl]benzene
CID 102191460
4-(3,4-dimethylpent-3-en-1-ynyl)pyridine
CID 91319034
2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene
CID 143509882
dimethyl-(2-phenylethynyl)-prop-1-ynylsilane
CID 20633865

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine?
The IUPAC name of 1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine (CID 158977964) is 1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine.
What is the SMILES notation for 1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine?
The canonical SMILES for 1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine is C.C.C.C.C/C(=C(/C)c1ccc(/C(C)=C(\C)c2ccccc2)cc1)c1ccccc1.C/C(=C(/C)c1ccccc1)c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#CC.CC#Cc1ccccc1.CC(C)=C(C)C.CC(C)=C(C)C.CC(C)=C(C)c1ccc(C(C)=C(C)C)cc1.CC(C)=C(C)c1ccccc1.CC(C)=C(C)c1ccccc1.c1ccncc1.
What is the InChIKey of 1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine?
The InChIKey is JOQAFWRWJDTOJB-BMGBQXNASA-N. The full InChI is InChI=1S/C26H26.C16H16.C16H22.2C11H14.C9H8.2C6H12.C5H5N.C4H6.29C2H6.4CH4/c1-19(23-11-7-5-8-12-23)21(3)25-15-17-26(18-16-25)22(4)20(2)24-13-9-6-10-14-24;1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16;1-11(2)13(5)15-7-9-16(10-8-15)14(6)12(3)4;2*1-9(2)10(3)11-7-5-4-6-8-11;1-2-6-9-7-4-3-5-8-9;2*1-5(2)6(3)4;1-2-4-6-5-3-1;1-3-4-2;29*1-2;;;;/h5-18H,1-4H3;3-12H,1-2H3;7-10H,1-6H3;2*4-8H,1-3H3;3-5,7-8H,1H3;2*1-4H3;1-5H;1-2H3;29*1-2H3;4*1H4/b21-19+,22-20+;14-13+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of 1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine?
1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine has a molecular weight of 2407.50 g/mol, XLogP of 65.74, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-methylbut-2-en-2-yl)benzene;1,4-bis[(E)-3-phenylbut-2-en-2-yl]benzene;but-2-yne;bis(2,3-dimethylbut-2-ene);ethane;methane;bis(3-methylbut-2-en-2-ylbenzene);[(E)-3-phenylbut-2-en-2-yl]benzene;prop-1-ynylbenzene;pyridine is sourced from PubChem (CID 158977964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).