ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene

C27H26 — CID 145152115

IUPACethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
SMILESCC.Cc1cccc(C#Cc2cc(C)cc(C#Cc3cccc(C)c3)c2)c1
InChIInChI=1S/C25H20.C2H6/c1-19-6-4-8-22(14-19)10-12-24-16-21(3)17-25(18-24)13-11-23-9-5-7-20(2)15-23;1-2/h4-9,14-18H,1-3H3;1-2H3
InChIKeyBHKMFZWGWGJJFO-UHFFFAOYSA-N
MW350.51 g/mol
LogP6.44
Rot. Bonds

About ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene

ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene (PubChem CID 145152115) has the molecular formula C27H26 and a molecular weight of 350.51 g/mol. Its IUPAC name is ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Nameethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
PubChem CID145152115
Molecular FormulaC27H26
Molecular Weight350.51 g/mol
Exact Mass350.20
IUPAC Nameethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
SMILESCC.Cc1cccc(C#Cc2cc(C)cc(C#Cc3cccc(C)c3)c2)c1
InChIInChI=1S/C25H20.C2H6/c1-19-6-4-8-22(14-19)10-12-24-16-21(3)17-25(18-24)13-11-23-9-5-7-20(2)15-23;1-2/h4-9,14-18H,1-3H3;1-2H3
InChIKeyBHKMFZWGWGJJFO-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986459
3-fluoro-5-[2-(3-methylphenyl)ethynyl]benzonitrile
CID 11960675
2-(3-methylphenyl)ethynamine
CID 139714953
3-[2-(3-methylphenyl)ethynyl]pyridine
CID 67047652
1-ethenyl-4-[2-(3-methylphenyl)ethynyl]benzene
CID 143254024
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
2-methyl-4-(3-methylphenyl)but-3-yn-2-amine
CID 63997683
1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
CID 70506161
ethane;1,3-xylene
CID 54570178
N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride
CID 45127578
5-[2-(3-methylphenyl)ethynyl]pyridin-3-ol
CID 178145930
3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene
CID 71615250

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene?
The IUPAC name of ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene (CID 145152115) is ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene.
What is the SMILES notation for ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene?
The canonical SMILES for ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene is CC.Cc1cccc(C#Cc2cc(C)cc(C#Cc3cccc(C)c3)c2)c1.
What is the InChIKey of ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene?
The InChIKey is BHKMFZWGWGJJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20.C2H6/c1-19-6-4-8-22(14-19)10-12-24-16-21(3)17-25(18-24)13-11-23-9-5-7-20(2)15-23;1-2/h4-9,14-18H,1-3H3;1-2H3.
What are the key properties of ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene?
ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene has a molecular weight of 350.51 g/mol, XLogP of 6.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 145152115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).