5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole

C33H25BrN4 — CID 10864621

IUPAC5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole
SMILESBrCc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C33H25BrN4/c34-24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)32-35-37-38(36-32)33(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-23H,24H2
InChIKeyWROIFZUSIQAQBZ-UHFFFAOYSA-N
MW557.50 g/mol
LogP7.74
Rot. Bonds7

About 5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole

5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole (PubChem CID 10864621) has the molecular formula C33H25BrN4 and a molecular weight of 557.50 g/mol. Its IUPAC name is 5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole.

Molecular Properties

Compound Name5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole
PubChem CID10864621
Molecular FormulaC33H25BrN4
Molecular Weight557.50 g/mol
Exact Mass556.13
IUPAC Name5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole
SMILESBrCc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C33H25BrN4/c34-24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)32-35-37-38(36-32)33(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-23H,24H2
InChIKeyWROIFZUSIQAQBZ-UHFFFAOYSA-N
XLogP7.74
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole?
The IUPAC name of 5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole (CID 10864621) is 5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole.
What is the SMILES notation for 5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole?
The canonical SMILES for 5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole is BrCc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole?
The InChIKey is WROIFZUSIQAQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrN4/c34-24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)32-35-37-38(36-32)33(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-23H,24H2.
What are the key properties of 5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole?
5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole has a molecular weight of 557.50 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(bromomethyl)phenyl]phenyl]-2-trityltetrazole is sourced from PubChem (CID 10864621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).