5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole

C36H26Br2N4O — CID 174314105

IUPAC5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole
SMILESBrCCc1ccc2oc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Br)c2c1
InChIInChI=1S/C36H26Br2N4O/c37-23-22-25-20-21-32-31(24-25)33(38)34(43-32)29-18-10-11-19-30(29)35-39-41-42(40-35)36(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-21,24H,22-23H2
InChIKeyYMJVOJUYYVRBTB-UHFFFAOYSA-N
MW690.44 g/mol
LogP9.29
Rot. Bonds8

About 5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole

5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole (PubChem CID 174314105) has the molecular formula C36H26Br2N4O and a molecular weight of 690.44 g/mol. Its IUPAC name is 5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole.

Molecular Properties

Compound Name5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole
PubChem CID174314105
Molecular FormulaC36H26Br2N4O
Molecular Weight690.44 g/mol
Exact Mass688.05
IUPAC Name5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole
SMILESBrCCc1ccc2oc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Br)c2c1
InChIInChI=1S/C36H26Br2N4O/c37-23-22-25-20-21-32-31(24-25)33(38)34(43-32)29-18-10-11-19-30(29)35-39-41-42(40-35)36(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-21,24H,22-23H2
InChIKeyYMJVOJUYYVRBTB-UHFFFAOYSA-N
XLogP9.29
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.44
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole?
The IUPAC name of 5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole (CID 174314105) is 5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole.
What is the SMILES notation for 5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole?
The canonical SMILES for 5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole is BrCCc1ccc2oc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c(Br)c2c1.
What is the InChIKey of 5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole?
The InChIKey is YMJVOJUYYVRBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26Br2N4O/c37-23-22-25-20-21-32-31(24-25)33(38)34(43-32)29-18-10-11-19-30(29)35-39-41-42(40-35)36(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-21,24H,22-23H2.
What are the key properties of 5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole?
5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole has a molecular weight of 690.44 g/mol, XLogP of 9.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]phenyl]-2-trityltetrazole is sourced from PubChem (CID 174314105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).