1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole

C31H35N — CID 23497978

IUPAC1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole
SMILESCCCCCCCCc1cc(-c2ccccc2)n(-c2ccc(C)cc2)c1-c1ccccc1
InChIInChI=1S/C31H35N/c1-3-4-5-6-7-10-19-28-24-30(26-15-11-8-12-16-26)32(29-22-20-25(2)21-23-29)31(28)27-17-13-9-14-18-27/h8-9,11-18,20-24H,3-7,10,19H2,1-2H3
InChIKeyAESBBXQKFVYSOP-UHFFFAOYSA-N
MW421.63 g/mol
LogP9.02
Rot. Bonds10

About 1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole

1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole (PubChem CID 23497978) has the molecular formula C31H35N and a molecular weight of 421.63 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole
PubChem CID23497978
Molecular FormulaC31H35N
Molecular Weight421.63 g/mol
Exact Mass421.28
IUPAC Name1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole
SMILESCCCCCCCCc1cc(-c2ccccc2)n(-c2ccc(C)cc2)c1-c1ccccc1
InChIInChI=1S/C31H35N/c1-3-4-5-6-7-10-19-28-24-30(26-15-11-8-12-16-26)32(29-22-20-25(2)21-23-29)31(28)27-17-13-9-14-18-27/h8-9,11-18,20-24H,3-7,10,19H2,1-2H3
InChIKeyAESBBXQKFVYSOP-UHFFFAOYSA-N
XLogP9.02
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(2,3,4-trihexyl-5-phenylpyrrol-1-yl)phenyl]-2,3,4-trihexyl-5-phenylpyrrole
CID 58130483
2-(4-methylphenyl)-1,3,5-triphenylpyrrole
CID 6710391
3-(4-methylphenyl)-1,2,5-triphenylpyrrole
CID 11851226
2-(4-methylphenyl)-1,3-diphenylisoindole
CID 66688273
3-hexyl-5-(4-methylphenyl)-2-phenylfuran
CID 102103698
6-heptyl-3-methyl-1,2-diphenylpyridin-4-one
CID 14621388
2-(4-methoxyphenyl)-1-(4-methylphenyl)-3,5-diphenylpyrrole
CID 12995302
1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole
CID 135121682
benzene;heptane;hexane;toluene
CID 160959480
bis(heptane);toluene
CID 157306102
1-hexyl-4-methylbenzene;toluene
CID 173071388
5-bromo-4-hexyl-1,2-diphenylimidazole
CID 142289117

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole?
The IUPAC name of 1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole (CID 23497978) is 1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole.
What is the SMILES notation for 1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole?
The canonical SMILES for 1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole is CCCCCCCCc1cc(-c2ccccc2)n(-c2ccc(C)cc2)c1-c1ccccc1.
What is the InChIKey of 1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole?
The InChIKey is AESBBXQKFVYSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N/c1-3-4-5-6-7-10-19-28-24-30(26-15-11-8-12-16-26)32(29-22-20-25(2)21-23-29)31(28)27-17-13-9-14-18-27/h8-9,11-18,20-24H,3-7,10,19H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole?
1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole has a molecular weight of 421.63 g/mol, XLogP of 9.02, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole is sourced from PubChem (CID 23497978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).