6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione

C35H42N4O3 — CID 59348917

IUPAC6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione
SMILESCCCCN1C(=O)c2cc3nn(-c4cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)c5ccccc5)c4O)nc3cc2C1=O
InChIInChI=1S/C35H42N4O3/c1-9-10-16-38-31(41)24-19-27-28(20-25(24)32(38)42)37-39(36-27)29-18-23(34(5,6)21-33(2,3)4)17-26(30(29)40)35(7,8)22-14-12-11-13-15-22/h11-15,17-20,40H,9-10,16,21H2,1-8H3
InChIKeyRTGXQEDCXOAARE-UHFFFAOYSA-N
MW566.75 g/mol
LogP7.56
Rot. Bonds8

About 6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione

6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione (PubChem CID 59348917) has the molecular formula C35H42N4O3 and a molecular weight of 566.75 g/mol. Its IUPAC name is 6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione.

Molecular Properties

Compound Name6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione
PubChem CID59348917
Molecular FormulaC35H42N4O3
Molecular Weight566.75 g/mol
Exact Mass566.33
IUPAC Name6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione
SMILESCCCCN1C(=O)c2cc3nn(-c4cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)c5ccccc5)c4O)nc3cc2C1=O
InChIInChI=1S/C35H42N4O3/c1-9-10-16-38-31(41)24-19-27-28(20-25(24)32(38)42)37-39(36-27)29-18-23(34(5,6)21-33(2,3)4)17-26(30(29)40)35(7,8)22-14-12-11-13-15-22/h11-15,17-20,40H,9-10,16,21H2,1-8H3
InChIKeyRTGXQEDCXOAARE-UHFFFAOYSA-N
XLogP7.56
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione?
The IUPAC name of 6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione (CID 59348917) is 6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione.
What is the SMILES notation for 6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione?
The canonical SMILES for 6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione is CCCCN1C(=O)c2cc3nn(-c4cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)c5ccccc5)c4O)nc3cc2C1=O.
What is the InChIKey of 6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione?
The InChIKey is RTGXQEDCXOAARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O3/c1-9-10-16-38-31(41)24-19-27-28(20-25(24)32(38)42)37-39(36-27)29-18-23(34(5,6)21-33(2,3)4)17-26(30(29)40)35(7,8)22-14-12-11-13-15-22/h11-15,17-20,40H,9-10,16,21H2,1-8H3.
What are the key properties of 6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione?
6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione has a molecular weight of 566.75 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-dione is sourced from PubChem (CID 59348917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).