1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene

C26H20Br2O2 — CID 59356855

IUPAC1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene
SMILESCOc1ccc(C#Cc2c(C)c(Br)c(C#Cc3ccc(OC)cc3)c(C)c2Br)cc1
InChIInChI=1S/C26H20Br2O2/c1-17-23(15-9-19-5-11-21(29-3)12-6-19)26(28)18(2)24(25(17)27)16-10-20-7-13-22(30-4)14-8-20/h5-8,11-14H,1-4H3
InChIKeyTYPCZXXMDWOOHJ-UHFFFAOYSA-N
MW524.25 g/mol
LogP6.65
Rot. Bonds2

About 1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene

1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene (PubChem CID 59356855) has the molecular formula C26H20Br2O2 and a molecular weight of 524.25 g/mol. Its IUPAC name is 1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene
PubChem CID59356855
Molecular FormulaC26H20Br2O2
Molecular Weight524.25 g/mol
Exact Mass521.98
IUPAC Name1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene
SMILESCOc1ccc(C#Cc2c(C)c(Br)c(C#Cc3ccc(OC)cc3)c(C)c2Br)cc1
InChIInChI=1S/C26H20Br2O2/c1-17-23(15-9-19-5-11-21(29-3)12-6-19)26(28)18(2)24(25(17)27)16-10-20-7-13-22(30-4)14-8-20/h5-8,11-14H,1-4H3
InChIKeyTYPCZXXMDWOOHJ-UHFFFAOYSA-N
XLogP6.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.25
LogP ≤ 56.65
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-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine
CID 2853967
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
2-[2-(4-methoxyphenyl)ethynyl]thiophene
CID 46218240
(1Z,3Z,5Z,7Z)-1,2,5,6-tetrakis(4-methoxyphenyl)-3,4,7,8-tetrakis[2-(4-methoxyphenyl)ethynyl]cycloocta-1,3,5,7-tetraene
CID 101073094
7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one
CID 23730620
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene?
The IUPAC name of 1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene (CID 59356855) is 1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene.
What is the SMILES notation for 1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene?
The canonical SMILES for 1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene is COc1ccc(C#Cc2c(C)c(Br)c(C#Cc3ccc(OC)cc3)c(C)c2Br)cc1.
What is the InChIKey of 1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene?
The InChIKey is TYPCZXXMDWOOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Br2O2/c1-17-23(15-9-19-5-11-21(29-3)12-6-19)26(28)18(2)24(25(17)27)16-10-20-7-13-22(30-4)14-8-20/h5-8,11-14H,1-4H3.
What are the key properties of 1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene?
1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene has a molecular weight of 524.25 g/mol, XLogP of 6.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene is sourced from PubChem (CID 59356855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).