2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole

C27H17Br2NO — CID 101384824

IUPAC2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole
SMILESCOc1ccc(-n2c(C#CC#Cc3ccc(Br)cc3)ccc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H17Br2NO/c1-31-26-17-14-25(15-18-26)30-24(5-3-2-4-20-6-10-22(28)11-7-20)16-19-27(30)21-8-12-23(29)13-9-21/h6-19H,1H3
InChIKeyDWIIHKIFRHHNAM-UHFFFAOYSA-N
MW531.25 g/mol
LogP7.08
Rot. Bonds3

About 2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole

2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole (PubChem CID 101384824) has the molecular formula C27H17Br2NO and a molecular weight of 531.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole
PubChem CID101384824
Molecular FormulaC27H17Br2NO
Molecular Weight531.25 g/mol
Exact Mass528.97
IUPAC Name2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole
SMILESCOc1ccc(-n2c(C#CC#Cc3ccc(Br)cc3)ccc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H17Br2NO/c1-31-26-17-14-25(15-18-26)30-24(5-3-2-4-20-6-10-22(28)11-7-20)16-19-27(30)21-8-12-23(29)13-9-21/h6-19H,1H3
InChIKeyDWIIHKIFRHHNAM-UHFFFAOYSA-N
XLogP7.08
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.25
LogP ≤ 57.08
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

2-(4-bromophenyl)-5-[5-(4-bromophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-1-(4-methoxyphenyl)pyrrole
CID 86230996
1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)phenyl]-5-methylpyrrole
CID 22387522
1-(4-bromophenyl)-2-(4-methoxyphenyl)-5-propylpyrrole
CID 22387550
3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 58997471
2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole
CID 23497956
9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]carbazole
CID 102501800
N-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline
CID 132603613
1-(4-bromophenyl)-2-(4-methoxyphenyl)benzimidazole
CID 134817006
2-(4-bromophenyl)-1-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium bromide
CID 21176835
N-[5-(4-bromophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]-4,6-dimethylpyrimidin-2-amine
CID 17121989
3-[2-(4-methoxyphenyl)ethynyl]-9-[4-[3-[2-(4-methoxyphenyl)ethynyl]carbazol-9-yl]phenyl]carbazole
CID 132541703
1-(4-methoxyphenyl)-2-[(Z)-3-(4-methylphenyl)sulfonyl-4-phenylbut-3-en-1-ynyl]-5-phenylpyrrole
CID 101099719

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole?
The IUPAC name of 2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole (CID 101384824) is 2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole.
What is the SMILES notation for 2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole?
The canonical SMILES for 2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole is COc1ccc(-n2c(C#CC#Cc3ccc(Br)cc3)ccc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole?
The InChIKey is DWIIHKIFRHHNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Br2NO/c1-31-26-17-14-25(15-18-26)30-24(5-3-2-4-20-6-10-22(28)11-7-20)16-19-27(30)21-8-12-23(29)13-9-21/h6-19H,1H3.
What are the key properties of 2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole?
2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole has a molecular weight of 531.25 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-[4-(4-bromophenyl)buta-1,3-diynyl]-1-(4-methoxyphenyl)pyrrole is sourced from PubChem (CID 101384824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).