[2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone

C34H26N4O — CID 19378971

IUPAC[2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone
SMILESCc1ccc(-c2ccccc2C(=O)c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C34H26N4O/c1-25-21-23-26(24-22-25)30-19-11-12-20-31(30)32(39)33-35-37-38(36-33)34(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3
InChIKeyVVYONIQRRXTRGG-UHFFFAOYSA-N
MW506.61 g/mol
LogP6.72
Rot. Bonds7

About [2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone

[2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone (PubChem CID 19378971) has the molecular formula C34H26N4O and a molecular weight of 506.61 g/mol. Its IUPAC name is [2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone
PubChem CID19378971
Molecular FormulaC34H26N4O
Molecular Weight506.61 g/mol
Exact Mass506.21
IUPAC Name[2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone
SMILESCc1ccc(-c2ccccc2C(=O)c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C34H26N4O/c1-25-21-23-26(24-22-25)30-19-11-12-20-31(30)32(39)33-35-37-38(36-33)34(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3
InChIKeyVVYONIQRRXTRGG-UHFFFAOYSA-N
XLogP6.72
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 56.72
H-Bond Donors ≤ 50
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 [2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone?
The IUPAC name of [2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone (CID 19378971) is [2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone.
What is the SMILES notation for [2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone?
The canonical SMILES for [2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone is Cc1ccc(-c2ccccc2C(=O)c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of [2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone?
The InChIKey is VVYONIQRRXTRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O/c1-25-21-23-26(24-22-25)30-19-11-12-20-31(30)32(39)33-35-37-38(36-33)34(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3.
What are the key properties of [2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone?
[2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone has a molecular weight of 506.61 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)phenyl]-(2-trityltetrazol-5-yl)methanone is sourced from PubChem (CID 19378971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).