1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene

C38H30 — CID 101132301

IUPAC1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene
SMILESCc1cc(Cc2ccc(C#Cc3ccccc3)cc2)c(C)cc1Cc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C38H30/c1-29-25-38(28-36-23-19-34(20-24-36)16-14-32-11-7-4-8-12-32)30(2)26-37(29)27-35-21-17-33(18-22-35)15-13-31-9-5-3-6-10-31/h3-12,17-26H,27-28H2,1-2H3
InChIKeyDPHAXWTWURKFFO-UHFFFAOYSA-N
MW486.66 g/mol
LogP8.28
Rot. Bonds4

About 1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene

1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene (PubChem CID 101132301) has the molecular formula C38H30 and a molecular weight of 486.66 g/mol. Its IUPAC name is 1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene
PubChem CID101132301
Molecular FormulaC38H30
Molecular Weight486.66 g/mol
Exact Mass486.23
IUPAC Name1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene
SMILESCc1cc(Cc2ccc(C#Cc3ccccc3)cc2)c(C)cc1Cc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C38H30/c1-29-25-38(28-36-23-19-34(20-24-36)16-14-32-11-7-4-8-12-32)30(2)26-37(29)27-35-21-17-33(18-22-35)15-13-31-9-5-3-6-10-31/h3-12,17-26H,27-28H2,1-2H3
InChIKeyDPHAXWTWURKFFO-UHFFFAOYSA-N
XLogP8.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene?
The IUPAC name of 1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene (CID 101132301) is 1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene.
What is the SMILES notation for 1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene?
The canonical SMILES for 1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene is Cc1cc(Cc2ccc(C#Cc3ccccc3)cc2)c(C)cc1Cc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene?
The InChIKey is DPHAXWTWURKFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30/c1-29-25-38(28-36-23-19-34(20-24-36)16-14-32-11-7-4-8-12-32)30(2)26-37(29)27-35-21-17-33(18-22-35)15-13-31-9-5-3-6-10-31/h3-12,17-26H,27-28H2,1-2H3.
What are the key properties of 1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene?
1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene has a molecular weight of 486.66 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene is sourced from PubChem (CID 101132301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).