4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline

C32H26N6 — CID 170434132

IUPAC4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline
SMILESCc1ccc(-c2ccc(N)cc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cn1
InChIInChI=1S/C32H26N6/c1-23-17-18-24(22-34-23)29-20-19-28(33)21-30(29)31-35-37-38(36-31)32(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-22H,33H2,1H3
InChIKeySBMMYUFODBQZGU-UHFFFAOYSA-N
MW494.60 g/mol
LogP6.13
Rot. Bonds6

About 4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline

4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline (PubChem CID 170434132) has the molecular formula C32H26N6 and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline.

Molecular Properties

Compound Name4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline
PubChem CID170434132
Molecular FormulaC32H26N6
Molecular Weight494.60 g/mol
Exact Mass494.22
IUPAC Name4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline
SMILESCc1ccc(-c2ccc(N)cc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cn1
InChIInChI=1S/C32H26N6/c1-23-17-18-24(22-34-23)29-20-19-28(33)21-30(29)31-35-37-38(36-31)32(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-22H,33H2,1H3
InChIKeySBMMYUFODBQZGU-UHFFFAOYSA-N
XLogP6.13
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline?
The IUPAC name of 4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline (CID 170434132) is 4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline.
What is the SMILES notation for 4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline?
The canonical SMILES for 4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline is Cc1ccc(-c2ccc(N)cc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cn1.
What is the InChIKey of 4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline?
The InChIKey is SBMMYUFODBQZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6/c1-23-17-18-24(22-34-23)29-20-19-28(33)21-30(29)31-35-37-38(36-31)32(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-22H,33H2,1H3.
What are the key properties of 4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline?
4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline has a molecular weight of 494.60 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-3-pyridinyl)-3-(2-trityltetrazol-5-yl)aniline is sourced from PubChem (CID 170434132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).