4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole

C43H40N4 — CID 135121690

IUPAC4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole
SMILESCCCCCc1ccc(-c2cn(C(C)c3ccc(-n4c(-c5ccccc5)cc(-c5ccccc5)c4-c4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C43H40N4/c1-3-4-8-15-33-22-24-36(25-23-33)41-31-46(45-44-41)32(2)34-26-28-39(29-27-34)47-42(37-18-11-6-12-19-37)30-40(35-16-9-5-10-17-35)43(47)38-20-13-7-14-21-38/h5-7,9-14,16-32H,3-4,8,15H2,1-2H3
InChIKeySHURPRIHQBXGOM-UHFFFAOYSA-N
MW612.82 g/mol
LogP11.08
Rot. Bonds11

About 4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole

4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole (PubChem CID 135121690) has the molecular formula C43H40N4 and a molecular weight of 612.82 g/mol. Its IUPAC name is 4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole.

Molecular Properties

Compound Name4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole
PubChem CID135121690
Molecular FormulaC43H40N4
Molecular Weight612.82 g/mol
Exact Mass612.33
IUPAC Name4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole
SMILESCCCCCc1ccc(-c2cn(C(C)c3ccc(-n4c(-c5ccccc5)cc(-c5ccccc5)c4-c4ccccc4)cc3)nn2)cc1
InChIInChI=1S/C43H40N4/c1-3-4-8-15-33-22-24-36(25-23-33)41-31-46(45-44-41)32(2)34-26-28-39(29-27-34)47-42(37-18-11-6-12-19-37)30-40(35-16-9-5-10-17-35)43(47)38-20-13-7-14-21-38/h5-7,9-14,16-32H,3-4,8,15H2,1-2H3
InChIKeySHURPRIHQBXGOM-UHFFFAOYSA-N
XLogP11.08
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole
CID 135121682
1-[1-(4-fluorophenyl)ethyl]-4-phenyltriazole
CID 23649624
1-(4-methylphenyl)-3-octyl-2,5-diphenylpyrrole
CID 23497978
2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione
CID 25011723
3-(4-methylphenyl)-1,2,5-triphenylpyrrole
CID 11851226
2-(4-methylphenyl)-1,3,5-triphenylpyrrole
CID 6710391
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
1-pentadecyl-4-phenylbenzene
CID 57166115
2-(4-methoxyphenyl)-1-(4-methylphenyl)-3,5-diphenylpyrrole
CID 12995302
3,6-dibutyl-9-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]carbazole
CID 59845057
12,26-bis(4-decylphenyl)-2,16-diphenyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaene
CID 86703822
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480

Frequently Asked Questions

What is the IUPAC name of 4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole?
The IUPAC name of 4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole (CID 135121690) is 4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole.
What is the SMILES notation for 4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole?
The canonical SMILES for 4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole is CCCCCc1ccc(-c2cn(C(C)c3ccc(-n4c(-c5ccccc5)cc(-c5ccccc5)c4-c4ccccc4)cc3)nn2)cc1.
What is the InChIKey of 4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole?
The InChIKey is SHURPRIHQBXGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4/c1-3-4-8-15-33-22-24-36(25-23-33)41-31-46(45-44-41)32(2)34-26-28-39(29-27-34)47-42(37-18-11-6-12-19-37)30-40(35-16-9-5-10-17-35)43(47)38-20-13-7-14-21-38/h5-7,9-14,16-32H,3-4,8,15H2,1-2H3.
What are the key properties of 4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole?
4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole has a molecular weight of 612.82 g/mol, XLogP of 11.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentylphenyl)-1-[1-[4-(2,3,5-triphenylpyrrol-1-yl)phenyl]ethyl]triazole is sourced from PubChem (CID 135121690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).