1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene

C36H30O3 — CID 101355911

IUPAC1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene
SMILESCOc1c(C#Cc2ccc(C)cc2)c(OC)c(C#Cc2ccc(C)cc2)c(OC)c1C#Cc1ccc(C)cc1
InChIInChI=1S/C36H30O3/c1-25-7-13-28(14-8-25)19-22-31-34(37-4)32(23-20-29-15-9-26(2)10-16-29)36(39-6)33(35(31)38-5)24-21-30-17-11-27(3)12-18-30/h7-18H,1-6H3
InChIKeyQZFCOSJVAGGGDO-UHFFFAOYSA-N
MW510.63 g/mol
LogP6.84
Rot. Bonds3

About 1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene

1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 101355911) has the molecular formula C36H30O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene
PubChem CID101355911
Molecular FormulaC36H30O3
Molecular Weight510.63 g/mol
Exact Mass510.22
IUPAC Name1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene
SMILESCOc1c(C#Cc2ccc(C)cc2)c(OC)c(C#Cc2ccc(C)cc2)c(OC)c1C#Cc1ccc(C)cc1
InChIInChI=1S/C36H30O3/c1-25-7-13-28(14-8-25)19-22-31-34(37-4)32(23-20-29-15-9-26(2)10-16-29)36(39-6)33(35(31)38-5)24-21-30-17-11-27(3)12-18-30/h7-18H,1-6H3
InChIKeyQZFCOSJVAGGGDO-UHFFFAOYSA-N
XLogP6.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline
CID 102364954
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
5-[2-(3-fluoro-4-methylphenyl)ethynyl]-1,3-dimethoxy-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360204
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
1-methoxy-2,5-bis[2-(4-methylphenyl)ethynyl]-3-(2,2,2-trifluoroethyl)benzene
CID 21359814
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene (CID 101355911) is 1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene is COc1c(C#Cc2ccc(C)cc2)c(OC)c(C#Cc2ccc(C)cc2)c(OC)c1C#Cc1ccc(C)cc1.
What is the InChIKey of 1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is QZFCOSJVAGGGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O3/c1-25-7-13-28(14-8-25)19-22-31-34(37-4)32(23-20-29-15-9-26(2)10-16-29)36(39-6)33(35(31)38-5)24-21-30-17-11-27(3)12-18-30/h7-18H,1-6H3.
What are the key properties of 1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene?
1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 510.63 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 101355911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).