1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene

C33H24O2 — CID 159712013

IUPAC1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
SMILESCOc1ccc(C#Cc2cc(C#Cc3ccc(C)cc3)cc(C#Cc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C33H24O2/c1-25-4-6-26(7-5-25)8-11-29-22-30(12-9-27-14-18-32(34-2)19-15-27)24-31(23-29)13-10-28-16-20-33(35-3)21-17-28/h4-7,14-24H,1-3H3
InChIKeyBNMPMXQPJZLZJO-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.21
Rot. Bonds2

About 1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene

1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 159712013) has the molecular formula C33H24O2 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID159712013
Molecular FormulaC33H24O2
Molecular Weight452.55 g/mol
Exact Mass452.18
IUPAC Name1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
SMILESCOc1ccc(C#Cc2cc(C#Cc3ccc(C)cc3)cc(C#Cc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C33H24O2/c1-25-4-6-26(7-5-25)8-11-29-22-30(12-9-27-14-18-32(34-2)19-15-27)24-31(23-29)13-10-28-16-20-33(35-3)21-17-28/h4-7,14-24H,1-3H3
InChIKeyBNMPMXQPJZLZJO-UHFFFAOYSA-N
XLogP6.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569
1-(113C)methoxy-4-methylbenzene
CID 166176950
2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline
CID 18738935
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
CID 59146857
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene (CID 159712013) is 1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene is COc1ccc(C#Cc2cc(C#Cc3ccc(C)cc3)cc(C#Cc3ccc(OC)cc3)c2)cc1.
What is the InChIKey of 1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is BNMPMXQPJZLZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24O2/c1-25-4-6-26(7-5-25)8-11-29-22-30(12-9-27-14-18-32(34-2)19-15-27)24-31(23-29)13-10-28-16-20-33(35-3)21-17-28/h4-7,14-24H,1-3H3.
What are the key properties of 1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene?
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 452.55 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 159712013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).