1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene

C90H88 — CID 159451604

IUPAC1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene
SMILESCC#CC.CC#Cc1ccc(-c2ccc(C)cc2)cc1.CC#Cc1ccc(-c2ccc(C)cc2)cc1.CC#Cc1ccc(C#CC)cc1.CC#Cc1ccc(C)cc1.CC#Cc1ccc(C)cc1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)cc1
InChIInChI=1S/2C16H14.C14H14.C12H10.2C10H10.C8H10.C4H6/c2*1-3-4-14-7-11-16(12-8-14)15-9-5-13(2)6-10-15;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-3-5-11-7-9-12(6-4-2)10-8-11;2*1-3-4-10-7-5-9(2)6-8-10;1-7-3-5-8(2)6-4-7;1-3-4-2/h2*5-12H,1-2H3;3-10H,1-2H3;7-10H,1-2H3;2*5-8H,1-2H3;3-6H,1-2H3;1-2H3
InChIKeyLTLIGXQMHVDBQS-UHFFFAOYSA-N
MW1169.69 g/mol
LogP22.53
Rot. Bonds3

About 1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene

1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene (PubChem CID 159451604) has the molecular formula C90H88 and a molecular weight of 1169.69 g/mol. Its IUPAC name is 1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene.

Molecular Properties

Compound Name1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene
PubChem CID159451604
Molecular FormulaC90H88
Molecular Weight1169.69 g/mol
Exact Mass1168.69
IUPAC Name1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene
SMILESCC#CC.CC#Cc1ccc(-c2ccc(C)cc2)cc1.CC#Cc1ccc(-c2ccc(C)cc2)cc1.CC#Cc1ccc(C#CC)cc1.CC#Cc1ccc(C)cc1.CC#Cc1ccc(C)cc1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)cc1
InChIInChI=1S/2C16H14.C14H14.C12H10.2C10H10.C8H10.C4H6/c2*1-3-4-14-7-11-16(12-8-14)15-9-5-13(2)6-10-15;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-3-5-11-7-9-12(6-4-2)10-8-11;2*1-3-4-10-7-5-9(2)6-8-10;1-7-3-5-8(2)6-4-7;1-3-4-2/h2*5-12H,1-2H3;3-10H,1-2H3;7-10H,1-2H3;2*5-8H,1-2H3;3-6H,1-2H3;1-2H3
InChIKeyLTLIGXQMHVDBQS-UHFFFAOYSA-N
XLogP22.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.69
LogP ≤ 522.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene with MolForge

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Related Compounds

ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene
CID 157266886
1-bromo-4-(4-prop-1-ynylphenyl)benzene
CID 19013796
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
prop-1-yne;prop-1-ynylbenzene;toluene
CID 91009204
1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene
CID 143070366
2-(4-methylphenyl)ethyneselenolate
CID 12921639
1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
CID 71614566
carbanide;methane;1-methyl-4-(2-phenylethynyl)benzene;1-methyl-4-prop-1-ynylbenzene;1-prop-1-ynyl-4-prop-1-ynylbenzene;tris(yttrium)
CID 160763200
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene?
The IUPAC name of 1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene (CID 159451604) is 1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene.
What is the SMILES notation for 1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene?
The canonical SMILES for 1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene is CC#CC.CC#Cc1ccc(-c2ccc(C)cc2)cc1.CC#Cc1ccc(-c2ccc(C)cc2)cc1.CC#Cc1ccc(C#CC)cc1.CC#Cc1ccc(C)cc1.CC#Cc1ccc(C)cc1.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)cc1.
What is the InChIKey of 1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene?
The InChIKey is LTLIGXQMHVDBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14.C14H14.C12H10.2C10H10.C8H10.C4H6/c2*1-3-4-14-7-11-16(12-8-14)15-9-5-13(2)6-10-15;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;1-3-5-11-7-9-12(6-4-2)10-8-11;2*1-3-4-10-7-5-9(2)6-8-10;1-7-3-5-8(2)6-4-7;1-3-4-2/h2*5-12H,1-2H3;3-10H,1-2H3;7-10H,1-2H3;2*5-8H,1-2H3;3-6H,1-2H3;1-2H3.
What are the key properties of 1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene?
1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene has a molecular weight of 1169.69 g/mol, XLogP of 22.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene is sourced from PubChem (CID 159451604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).