2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile

C33H23N5 — CID 139686025

IUPAC2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1
InChIInChI=1S/C33H23N5/c34-24-27-13-10-11-22-31(27)25-14-12-15-26(23-25)32-35-37-38(36-32)33(28-16-4-1-5-17-28,29-18-6-2-7-19-29)30-20-8-3-9-21-30/h1-23H
InChIKeyADWQTXUNQFMASD-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.72
Rot. Bonds6

About 2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile

2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile (PubChem CID 139686025) has the molecular formula C33H23N5 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile
PubChem CID139686025
Molecular FormulaC33H23N5
Molecular Weight489.58 g/mol
Exact Mass489.20
IUPAC Name2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1
InChIInChI=1S/C33H23N5/c34-24-27-13-10-11-22-31(27)25-14-12-15-26(23-25)32-35-37-38(36-32)33(28-16-4-1-5-17-28,29-18-6-2-7-19-29)30-20-8-3-9-21-30/h1-23H
InChIKeyADWQTXUNQFMASD-UHFFFAOYSA-N
XLogP6.72
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
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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Related Compounds

5-(4-nitrophenyl)-2-trityltetrazole
CID 12035042
2-hydroxy-1-[3-(2-trityltetrazol-5-yl)phenyl]pent-3-en-1-one
CID 67934245
N-[[3-(2-trityltetrazol-5-yl)phenyl]methyl]cycloheptanamine
CID 10625605
2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzonitrile
CID 170215378
2-[3,5-bis[5-(6-phenylpyridazin-3-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 170215173
(2S)-2-methyl-3-[4-(2-trityltetrazol-5-yl)phenyl]propanoic acid
CID 59894530
5-(2-phenylphenyl)-2-(2-phenylpropan-2-yl)tetrazole
CID 10640908
2-[3-(6-methyl-2-pyridinyl)phenyl]benzonitrile
CID 90976447
2-phenylbenzonitrile;urea
CID 162064762
2-[3-[4-[4-[2-(2,6-diphenylpyrimidin-4-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174314829
4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile
CID 57142702
2-[6-(2-cyanophenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155357625

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile?
The IUPAC name of 2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile (CID 139686025) is 2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile is N#Cc1ccccc1-c1cccc(-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)c1.
What is the InChIKey of 2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile?
The InChIKey is ADWQTXUNQFMASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5/c34-24-27-13-10-11-22-31(27)25-14-12-15-26(23-25)32-35-37-38(36-32)33(28-16-4-1-5-17-28,29-18-6-2-7-19-29)30-20-8-3-9-21-30/h1-23H.
What are the key properties of 2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile?
2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile has a molecular weight of 489.58 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 139686025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).