phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate

C31H31N3O2 — CID 122179638

IUPACphenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate
SMILESCc1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1
InChIInChI=1S/C31H31N3O2/c1-24-28(23-32)29(25-15-7-4-8-16-25)30(26-17-9-5-10-18-26)34(24)22-14-3-2-13-21-33-31(35)36-27-19-11-6-12-20-27/h4-12,15-20H,2-3,13-14,21-22H2,1H3,(H,33,35)
InChIKeyDAJOBKDNNMRORF-UHFFFAOYSA-N
MW477.61 g/mol
LogP7.35
Rot. Bonds10

About phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate

phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate (PubChem CID 122179638) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate.

Molecular Properties

Compound Namephenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate
PubChem CID122179638
Molecular FormulaC31H31N3O2
Molecular Weight477.61 g/mol
Exact Mass477.24
IUPAC Namephenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate
SMILESCc1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1
InChIInChI=1S/C31H31N3O2/c1-24-28(23-32)29(25-15-7-4-8-16-25)30(26-17-9-5-10-18-26)34(24)22-14-3-2-13-21-33-31(35)36-27-19-11-6-12-20-27/h4-12,15-20H,2-3,13-14,21-22H2,1H3,(H,33,35)
InChIKeyDAJOBKDNNMRORF-UHFFFAOYSA-N
XLogP7.35
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 57.35
H-Bond Donors ≤ 51
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 phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate?
The IUPAC name of phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate (CID 122179638) is phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate.
What is the SMILES notation for phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate?
The canonical SMILES for phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate is Cc1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate?
The InChIKey is DAJOBKDNNMRORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2/c1-24-28(23-32)29(25-15-7-4-8-16-25)30(26-17-9-5-10-18-26)34(24)22-14-3-2-13-21-33-31(35)36-27-19-11-6-12-20-27/h4-12,15-20H,2-3,13-14,21-22H2,1H3,(H,33,35).
What are the key properties of phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate?
phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate has a molecular weight of 477.61 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[6-(3-cyano-2-methyl-4,5-diphenylpyrrol-1-yl)hexyl]carbamate is sourced from PubChem (CID 122179638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).