2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole

C34H20Br2Cl4N12S2 — CID 90028201

IUPAC2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole
SMILESClc1ccc(Cl)c(-n2ncc(-c3nnn(Cc4ccc(Br)cc4)n3)c2SSc2c(-c3nnn(Cc4ccc(Br)cc4)n3)cnn2-c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C34H20Br2Cl4N12S2/c35-21-5-1-19(2-6-21)17-49-45-31(43-47-49)25-15-41-51(29-13-23(37)9-11-27(29)39)33(25)53-54-34-26(16-42-52(34)30-14-24(38)10-12-28(30)40)32-44-48-50(46-32)18-20-3-7-22(36)8-4-20/h1-16H,17-18H2
InChIKeyKDWRIZUZLWMLRH-UHFFFAOYSA-N
MW962.37 g/mol
LogP10.40
Rot. Bonds11

About 2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole

2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole (PubChem CID 90028201) has the molecular formula C34H20Br2Cl4N12S2 and a molecular weight of 962.37 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole
PubChem CID90028201
Molecular FormulaC34H20Br2Cl4N12S2
Molecular Weight962.37 g/mol
Exact Mass957.85
IUPAC Name2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole
SMILESClc1ccc(Cl)c(-n2ncc(-c3nnn(Cc4ccc(Br)cc4)n3)c2SSc2c(-c3nnn(Cc4ccc(Br)cc4)n3)cnn2-c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C34H20Br2Cl4N12S2/c35-21-5-1-19(2-6-21)17-49-45-31(43-47-49)25-15-41-51(29-13-23(37)9-11-27(29)39)33(25)53-54-34-26(16-42-52(34)30-14-24(38)10-12-28(30)40)32-44-48-50(46-32)18-20-3-7-22(36)8-4-20/h1-16H,17-18H2
InChIKeyKDWRIZUZLWMLRH-UHFFFAOYSA-N
XLogP10.40
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.37
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole?
The IUPAC name of 2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole (CID 90028201) is 2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole is Clc1ccc(Cl)c(-n2ncc(-c3nnn(Cc4ccc(Br)cc4)n3)c2SSc2c(-c3nnn(Cc4ccc(Br)cc4)n3)cnn2-c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole?
The InChIKey is KDWRIZUZLWMLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20Br2Cl4N12S2/c35-21-5-1-19(2-6-21)17-49-45-31(43-47-49)25-15-41-51(29-13-23(37)9-11-27(29)39)33(25)53-54-34-26(16-42-52(34)30-14-24(38)10-12-28(30)40)32-44-48-50(46-32)18-20-3-7-22(36)8-4-20/h1-16H,17-18H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole?
2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole has a molecular weight of 962.37 g/mol, XLogP of 10.40, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole is sourced from PubChem (CID 90028201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).