2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole

C30H49N — CID 102219504

IUPAC2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole
SMILESCCCCCCCCCCc1cn(C(C)(C)C)c(Cc2ccccc2)c1CC(C)(C)C
InChIInChI=1S/C30H49N/c1-8-9-10-11-12-13-14-18-21-26-24-31(30(5,6)7)28(27(26)23-29(2,3)4)22-25-19-16-15-17-20-25/h15-17,19-20,24H,8-14,18,21-23H2,1-7H3
InChIKeyXTRKJKIYTFELJS-UHFFFAOYSA-N
MW423.73 g/mol
LogP9.11
Rot. Bonds12

About 2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole

2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole (PubChem CID 102219504) has the molecular formula C30H49N and a molecular weight of 423.73 g/mol. Its IUPAC name is 2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole.

Molecular Properties

Compound Name2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole
PubChem CID102219504
Molecular FormulaC30H49N
Molecular Weight423.73 g/mol
Exact Mass423.39
IUPAC Name2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole
SMILESCCCCCCCCCCc1cn(C(C)(C)C)c(Cc2ccccc2)c1CC(C)(C)C
InChIInChI=1S/C30H49N/c1-8-9-10-11-12-13-14-18-21-26-24-31(30(5,6)7)28(27(26)23-29(2,3)4)22-25-19-16-15-17-20-25/h15-17,19-20,24H,8-14,18,21-23H2,1-7H3
InChIKeyXTRKJKIYTFELJS-UHFFFAOYSA-N
XLogP9.11
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.73
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dichlorophosphane;octylbenzene
CID 173449895
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
1,4-bis[(2-octylphenyl)methyl]benzene
CID 22921262
1,4-dibenzyl-2-octylbenzene
CID 22921224
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole?
The IUPAC name of 2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole (CID 102219504) is 2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole.
What is the SMILES notation for 2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole?
The canonical SMILES for 2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole is CCCCCCCCCCc1cn(C(C)(C)C)c(Cc2ccccc2)c1CC(C)(C)C.
What is the InChIKey of 2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole?
The InChIKey is XTRKJKIYTFELJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N/c1-8-9-10-11-12-13-14-18-21-26-24-31(30(5,6)7)28(27(26)23-29(2,3)4)22-25-19-16-15-17-20-25/h15-17,19-20,24H,8-14,18,21-23H2,1-7H3.
What are the key properties of 2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole?
2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole has a molecular weight of 423.73 g/mol, XLogP of 9.11, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-tert-butyl-4-decyl-3-(2,2-dimethylpropyl)pyrrole is sourced from PubChem (CID 102219504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).