1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole

C38H37ClN4 — CID 135121682

IUPAC1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole
SMILESCCCCCCc1cn(C(C)c2ccc(-n3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3-c3ccccc3)cc2)nn1
InChIInChI=1S/C38H37ClN4/c1-3-4-5-12-17-34-27-42(41-40-34)28(2)29-20-24-35(25-21-29)43-37(31-13-8-6-9-14-31)26-36(30-18-22-33(39)23-19-30)38(43)32-15-10-7-11-16-32/h6-11,13-16,18-28H,3-5,12,17H2,1-2H3
InChIKeyWKPFDSKLZLHBKL-UHFFFAOYSA-N
MW585.20 g/mol
LogP10.46
Rot. Bonds11

About 1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole

1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole (PubChem CID 135121682) has the molecular formula C38H37ClN4 and a molecular weight of 585.20 g/mol. Its IUPAC name is 1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole.

Molecular Properties

Compound Name1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole
PubChem CID135121682
Molecular FormulaC38H37ClN4
Molecular Weight585.20 g/mol
Exact Mass584.27
IUPAC Name1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole
SMILESCCCCCCc1cn(C(C)c2ccc(-n3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3-c3ccccc3)cc2)nn1
InChIInChI=1S/C38H37ClN4/c1-3-4-5-12-17-34-27-42(41-40-34)28(2)29-20-24-35(25-21-29)43-37(31-13-8-6-9-14-31)26-36(30-18-22-33(39)23-19-30)38(43)32-15-10-7-11-16-32/h6-11,13-16,18-28H,3-5,12,17H2,1-2H3
InChIKeyWKPFDSKLZLHBKL-UHFFFAOYSA-N
XLogP10.46
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.20
LogP ≤ 510.46
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole?
The IUPAC name of 1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole (CID 135121682) is 1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole.
What is the SMILES notation for 1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole?
The canonical SMILES for 1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole is CCCCCCc1cn(C(C)c2ccc(-n3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)c3-c3ccccc3)cc2)nn1.
What is the InChIKey of 1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole?
The InChIKey is WKPFDSKLZLHBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClN4/c1-3-4-5-12-17-34-27-42(41-40-34)28(2)29-20-24-35(25-21-29)43-37(31-13-8-6-9-14-31)26-36(30-18-22-33(39)23-19-30)38(43)32-15-10-7-11-16-32/h6-11,13-16,18-28H,3-5,12,17H2,1-2H3.
What are the key properties of 1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole?
1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole has a molecular weight of 585.20 g/mol, XLogP of 10.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[3-(4-chlorophenyl)-2,5-diphenylpyrrol-1-yl]phenyl]ethyl]-4-hexyltriazole is sourced from PubChem (CID 135121682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).