2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole

C28H27Br2NO — CID 23497956

IUPAC2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole
SMILESCCCCCCOc1ccc(-n2c(-c3ccc(Br)cc3)ccc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H27Br2NO/c1-2-3-4-5-20-32-26-16-14-25(15-17-26)31-27(21-6-10-23(29)11-7-21)18-19-28(31)22-8-12-24(30)13-9-22/h6-19H,2-5,20H2,1H3
InChIKeyWRGJXLPQSKVBBC-UHFFFAOYSA-N
MW553.34 g/mol
LogP9.30
Rot. Bonds9

About 2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole

2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole (PubChem CID 23497956) has the molecular formula C28H27Br2NO and a molecular weight of 553.34 g/mol. Its IUPAC name is 2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole.

Molecular Properties

Compound Name2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole
PubChem CID23497956
Molecular FormulaC28H27Br2NO
Molecular Weight553.34 g/mol
Exact Mass551.05
IUPAC Name2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole
SMILESCCCCCCOc1ccc(-n2c(-c3ccc(Br)cc3)ccc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H27Br2NO/c1-2-3-4-5-20-32-26-16-14-25(15-17-26)31-27(21-6-10-23(29)11-7-21)18-19-28(31)22-8-12-24(30)13-9-22/h6-19H,2-5,20H2,1H3
InChIKeyWRGJXLPQSKVBBC-UHFFFAOYSA-N
XLogP9.30
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.34
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole
CID 141013367
1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene
CID 100947550
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-dipentoxybenzene
CID 18314717
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
3,6-dimethyl-9-(4-octoxyphenyl)carbazole
CID 21042265
9H-carbazole;9-[4-(4-dodecoxyphenyl)phenyl]carbazole
CID 161246536
6-(4-bromophenoxy)hexyl-butylazanium
CID 2249695
2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene
CID 155925838

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole?
The IUPAC name of 2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole (CID 23497956) is 2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole.
What is the SMILES notation for 2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole?
The canonical SMILES for 2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole is CCCCCCOc1ccc(-n2c(-c3ccc(Br)cc3)ccc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole?
The InChIKey is WRGJXLPQSKVBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Br2NO/c1-2-3-4-5-20-32-26-16-14-25(15-17-26)31-27(21-6-10-23(29)11-7-21)18-19-28(31)22-8-12-24(30)13-9-22/h6-19H,2-5,20H2,1H3.
What are the key properties of 2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole?
2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole has a molecular weight of 553.34 g/mol, XLogP of 9.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole is sourced from PubChem (CID 23497956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).