[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine

C33H27N5 — CID 22172786

IUPAC[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
SMILESNCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H27N5/c34-24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)32-35-36-37-38(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,24,34H2
InChIKeyZLYJIFZYUSWGHQ-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.31
Rot. Bonds7

About [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine

[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine (PubChem CID 22172786) has the molecular formula C33H27N5 and a molecular weight of 493.61 g/mol. Its IUPAC name is [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
PubChem CID22172786
Molecular FormulaC33H27N5
Molecular Weight493.61 g/mol
Exact Mass493.23
IUPAC Name[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
SMILESNCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H27N5/c34-24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)32-35-36-37-38(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,24,34H2
InChIKeyZLYJIFZYUSWGHQ-UHFFFAOYSA-N
XLogP6.31
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine?
The IUPAC name of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine (CID 22172786) is [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine.
What is the SMILES notation for [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine?
The canonical SMILES for [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine is NCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine?
The InChIKey is ZLYJIFZYUSWGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5/c34-24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)32-35-36-37-38(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,24,34H2.
What are the key properties of [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine?
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine has a molecular weight of 493.61 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine is sourced from PubChem (CID 22172786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).