5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole

C31H25N5 — CID 18995075

IUPAC5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole
SMILESCc1ccc(-n2cccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H25N5/c1-24-19-21-28(22-20-24)35-23-11-18-29(35)30-32-33-34-36(30)31(25-12-5-2-6-13-25,26-14-7-3-8-15-26)27-16-9-4-10-17-27/h2-23H,1H3
InChIKeyPDYFAXYLBZIPDU-UHFFFAOYSA-N
MW467.58 g/mol
LogP6.28
Rot. Bonds6

About 5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole

5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole (PubChem CID 18995075) has the molecular formula C31H25N5 and a molecular weight of 467.58 g/mol. Its IUPAC name is 5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole.

Molecular Properties

Compound Name5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole
PubChem CID18995075
Molecular FormulaC31H25N5
Molecular Weight467.58 g/mol
Exact Mass467.21
IUPAC Name5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole
SMILESCc1ccc(-n2cccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H25N5/c1-24-19-21-28(22-20-24)35-23-11-18-29(35)30-32-33-34-36(30)31(25-12-5-2-6-13-25,26-14-7-3-8-15-26)27-16-9-4-10-17-27/h2-23H,1H3
InChIKeyPDYFAXYLBZIPDU-UHFFFAOYSA-N
XLogP6.28
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 56.28
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-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole?
The IUPAC name of 5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole (CID 18995075) is 5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole.
What is the SMILES notation for 5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole?
The canonical SMILES for 5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole is Cc1ccc(-n2cccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole?
The InChIKey is PDYFAXYLBZIPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5/c1-24-19-21-28(22-20-24)35-23-11-18-29(35)30-32-33-34-36(30)31(25-12-5-2-6-13-25,26-14-7-3-8-15-26)27-16-9-4-10-17-27/h2-23H,1H3.
What are the key properties of 5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole?
5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole has a molecular weight of 467.58 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylphenyl)pyrrol-2-yl]-1-trityltetrazole is sourced from PubChem (CID 18995075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).