5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole

C30H28N4 — CID 19733729

IUPAC5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole
SMILESCc1ccc(C(C)(C)c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H28N4/c1-23-19-21-24(22-20-23)29(2,3)28-31-32-33-34(28)30(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-22H,1-3H3
InChIKeyHKPRBNJGGDKNNK-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.15
Rot. Bonds6

About 5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole

5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole (PubChem CID 19733729) has the molecular formula C30H28N4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole
PubChem CID19733729
Molecular FormulaC30H28N4
Molecular Weight444.58 g/mol
Exact Mass444.23
IUPAC Name5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole
SMILESCc1ccc(C(C)(C)c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H28N4/c1-23-19-21-24(22-20-23)29(2,3)28-31-32-33-34(28)30(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-22H,1-3H3
InChIKeyHKPRBNJGGDKNNK-UHFFFAOYSA-N
XLogP6.15
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole?
The IUPAC name of 5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole (CID 19733729) is 5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole.
What is the SMILES notation for 5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole?
The canonical SMILES for 5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole is Cc1ccc(C(C)(C)c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole?
The InChIKey is HKPRBNJGGDKNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4/c1-23-19-21-24(22-20-23)29(2,3)28-31-32-33-34(28)30(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-22H,1-3H3.
What are the key properties of 5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole?
5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole has a molecular weight of 444.58 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)propan-2-yl]-1-trityltetrazole is sourced from PubChem (CID 19733729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).