5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole

C35H26N4O — CID 67880869

IUPAC5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole
SMILESCc1ccc2oc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1
InChIInChI=1S/C35H26N4O/c1-25-21-22-32-26(23-25)24-33(40-32)30-19-11-12-20-31(30)34-36-37-38-39(34)35(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3
InChIKeyPTVDURFKMQCVOS-UHFFFAOYSA-N
MW518.62 g/mol
LogP7.90
Rot. Bonds6

About 5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole

5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole (PubChem CID 67880869) has the molecular formula C35H26N4O and a molecular weight of 518.62 g/mol. Its IUPAC name is 5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole.

Molecular Properties

Compound Name5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole
PubChem CID67880869
Molecular FormulaC35H26N4O
Molecular Weight518.62 g/mol
Exact Mass518.21
IUPAC Name5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole
SMILESCc1ccc2oc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1
InChIInChI=1S/C35H26N4O/c1-25-21-22-32-26(23-25)24-33(40-32)30-19-11-12-20-31(30)34-36-37-38-39(34)35(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-24H,1H3
InChIKeyPTVDURFKMQCVOS-UHFFFAOYSA-N
XLogP7.90
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 57.90
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-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole?
The IUPAC name of 5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole (CID 67880869) is 5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole.
What is the SMILES notation for 5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole?
The canonical SMILES for 5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole is Cc1ccc2oc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1.
What is the InChIKey of 5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole?
The InChIKey is PTVDURFKMQCVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O/c1-25-21-22-32-26(23-25)24-33(40-32)30-19-11-12-20-31(30)34-36-37-38-39(34)35(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 5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole?
5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole has a molecular weight of 518.62 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-methyl-1-benzofuran-2-yl)phenyl]-1-trityltetrazole is sourced from PubChem (CID 67880869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).