5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole

C33H25ClN4O — CID 175999795

IUPAC5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole
SMILES[2H]c1ccc(-c2ccc(OC)c(Cl)c2)c(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1
InChIInChI=1S/C33H25ClN4O/c1-39-31-22-21-24(23-30(31)34)28-19-11-12-20-29(28)32-35-37-38(36-32)33(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-23H,1H3/i12D
InChIKeyLFLGBCKRBRFREO-UQBWLURTSA-N
MW530.05 g/mol
LogP7.51
Rot. Bonds7

About 5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole

5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole (PubChem CID 175999795) has the molecular formula C33H25ClN4O and a molecular weight of 530.05 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole.

Molecular Properties

Compound Name5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole
PubChem CID175999795
Molecular FormulaC33H25ClN4O
Molecular Weight530.05 g/mol
Exact Mass529.18
IUPAC Name5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole
SMILES[2H]c1ccc(-c2ccc(OC)c(Cl)c2)c(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1
InChIInChI=1S/C33H25ClN4O/c1-39-31-22-21-24(23-30(31)34)28-19-11-12-20-29(28)32-35-37-38(36-32)33(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-23H,1H3/i12D
InChIKeyLFLGBCKRBRFREO-UQBWLURTSA-N
XLogP7.51
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 57.51
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 5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole?
The IUPAC name of 5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole (CID 175999795) is 5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole.
What is the SMILES notation for 5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole?
The canonical SMILES for 5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole is [2H]c1ccc(-c2ccc(OC)c(Cl)c2)c(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1.
What is the InChIKey of 5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole?
The InChIKey is LFLGBCKRBRFREO-UQBWLURTSA-N. The full InChI is InChI=1S/C33H25ClN4O/c1-39-31-22-21-24(23-30(31)34)28-19-11-12-20-29(28)32-35-37-38(36-32)33(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-23H,1H3/i12D.
What are the key properties of 5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole?
5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole has a molecular weight of 530.05 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-methoxyphenyl)-5-deuteriophenyl]-2-trityltetrazole is sourced from PubChem (CID 175999795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).