1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene

C40H26 — CID 21461448

IUPAC1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
SMILESCc1c(C#Cc2ccccc2)c(C#Cc2ccccc2)c(C)c(C#Cc2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C40H26/c1-31-37(27-23-33-15-7-3-8-16-33)39(29-25-35-19-11-5-12-20-35)32(2)40(30-26-36-21-13-6-14-22-36)38(31)28-24-34-17-9-4-10-18-34/h3-22H,1-2H3
InChIKeyFFPMSFJERBNHSE-UHFFFAOYSA-N
MW506.65 g/mol
LogP7.90
Rot. Bonds

About 1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene

1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene (PubChem CID 21461448) has the molecular formula C40H26 and a molecular weight of 506.65 g/mol. Its IUPAC name is 1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
PubChem CID21461448
Molecular FormulaC40H26
Molecular Weight506.65 g/mol
Exact Mass506.20
IUPAC Name1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
SMILESCc1c(C#Cc2ccccc2)c(C#Cc2ccccc2)c(C)c(C#Cc2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C40H26/c1-31-37(27-23-33-15-7-3-8-16-33)39(29-25-35-19-11-5-12-20-35)32(2)40(30-26-36-21-13-6-14-22-36)38(31)28-24-34-17-9-4-10-18-34/h3-22H,1-2H3
InChIKeyFFPMSFJERBNHSE-UHFFFAOYSA-N
XLogP7.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 57.90
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

2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
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CID 101246235
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene
CID 169050462
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
1,3,5-trifluoro-2,4,6-tris(2-phenylethynyl)benzene
CID 71374842
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene
CID 102591914
2-phenylethynylbenzene;sulfur dioxide
CID 175266779
oxophosphanium;2-phenylethynylbenzene
CID 161111354

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene?
The IUPAC name of 1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene (CID 21461448) is 1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene.
What is the SMILES notation for 1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene?
The canonical SMILES for 1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene is Cc1c(C#Cc2ccccc2)c(C#Cc2ccccc2)c(C)c(C#Cc2ccccc2)c1C#Cc1ccccc1.
What is the InChIKey of 1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene?
The InChIKey is FFPMSFJERBNHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26/c1-31-37(27-23-33-15-7-3-8-16-33)39(29-25-35-19-11-5-12-20-35)32(2)40(30-26-36-21-13-6-14-22-36)38(31)28-24-34-17-9-4-10-18-34/h3-22H,1-2H3.
What are the key properties of 1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene?
1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene has a molecular weight of 506.65 g/mol, XLogP of 7.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene is sourced from PubChem (CID 21461448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).