5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione

C35H25N5O2 — CID 139624287

IUPAC5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(c1ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc1)C2=O
InChIInChI=1S/C35H25N5O2/c1-24-17-22-30-31(23-24)34(42)39(33(30)41)29-20-18-25(19-21-29)32-36-37-38-40(32)35(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-23H,1H3
InChIKeyIURYYSLMNLMJLX-UHFFFAOYSA-N
MW547.62 g/mol
LogP6.29
Rot. Bonds6

About 5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione

5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione (PubChem CID 139624287) has the molecular formula C35H25N5O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione
PubChem CID139624287
Molecular FormulaC35H25N5O2
Molecular Weight547.62 g/mol
Exact Mass547.20
IUPAC Name5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(c1ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc1)C2=O
InChIInChI=1S/C35H25N5O2/c1-24-17-22-30-31(23-24)34(42)39(33(30)41)29-20-18-25(19-21-29)32-36-37-38-40(32)35(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-23H,1H3
InChIKeyIURYYSLMNLMJLX-UHFFFAOYSA-N
XLogP6.29
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione 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

2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
4-(5-methyl-1,3-dioxoisoindol-2-yl)benzaldehyde
CID 106913647
5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole
CID 19733729
2-[4-(hydroxymethyl)phenyl]-5-methylisoindole-1,3-dione
CID 64794337
5-methyl-1-tritylindole-2,3-dione
CID 102051240
[3-(5-methyl-1,3-dioxoisoindol-2-yl)phenyl]-triphenylphosphanium
CID 59031839
5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione
CID 71248056
5,6-dichloro-2-(4-methylphenyl)isoindole-1,3-dione
CID 818224
5-phenyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 102360830
2-[4-[2,3-ditert-butyl-4-[4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione
CID 162769294
5-(5-methyl-2-phenylphenyl)-2-trityltetrazole
CID 67300435
2-(3-bromophenyl)-5-methylisoindole-1,3-dione
CID 43236211

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione (CID 139624287) is 5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione is Cc1ccc2c(c1)C(=O)N(c1ccc(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc1)C2=O.
What is the InChIKey of 5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione?
The InChIKey is IURYYSLMNLMJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N5O2/c1-24-17-22-30-31(23-24)34(42)39(33(30)41)29-20-18-25(19-21-29)32-36-37-38-40(32)35(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-23H,1H3.
What are the key properties of 5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione?
5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione has a molecular weight of 547.62 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(1-trityltetrazol-5-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 139624287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).