5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole

C27H18Cl2N8O2 — CID 69106845

IUPAC5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole
SMILESClC(Cl)(C1(c2ccccc2Oc2ccccc2)N=NN=N1)C1(c2ccccc2Oc2ccccc2)N=NN=N1
InChIInChI=1S/C27H18Cl2N8O2/c28-27(29,25(30-34-35-31-25)21-15-7-9-17-23(21)38-19-11-3-1-4-12-19)26(32-36-37-33-26)22-16-8-10-18-24(22)39-20-13-5-2-6-14-20/h1-18H
InChIKeyALBALBBMOYCDKG-UHFFFAOYSA-N
MW557.40 g/mol
LogP9.12
Rot. Bonds8

About 5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole

5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole (PubChem CID 69106845) has the molecular formula C27H18Cl2N8O2 and a molecular weight of 557.40 g/mol. Its IUPAC name is 5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole.

Molecular Properties

Compound Name5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole
PubChem CID69106845
Molecular FormulaC27H18Cl2N8O2
Molecular Weight557.40 g/mol
Exact Mass556.09
IUPAC Name5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole
SMILESClC(Cl)(C1(c2ccccc2Oc2ccccc2)N=NN=N1)C1(c2ccccc2Oc2ccccc2)N=NN=N1
InChIInChI=1S/C27H18Cl2N8O2/c28-27(29,25(30-34-35-31-25)21-15-7-9-17-23(21)38-19-11-3-1-4-12-19)26(32-36-37-33-26)22-16-8-10-18-24(22)39-20-13-5-2-6-14-20/h1-18H
InChIKeyALBALBBMOYCDKG-UHFFFAOYSA-N
XLogP9.12
TPSA117.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.40
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole?
The IUPAC name of 5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole (CID 69106845) is 5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole.
What is the SMILES notation for 5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole?
The canonical SMILES for 5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole is ClC(Cl)(C1(c2ccccc2Oc2ccccc2)N=NN=N1)C1(c2ccccc2Oc2ccccc2)N=NN=N1.
What is the InChIKey of 5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole?
The InChIKey is ALBALBBMOYCDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N8O2/c28-27(29,25(30-34-35-31-25)21-15-7-9-17-23(21)38-19-11-3-1-4-12-19)26(32-36-37-33-26)22-16-8-10-18-24(22)39-20-13-5-2-6-14-20/h1-18H.
What are the key properties of 5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole?
5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole has a molecular weight of 557.40 g/mol, XLogP of 9.12, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[dichloro-[5-(2-phenoxyphenyl)tetrazol-5-yl]methyl]-5-(2-phenoxyphenyl)tetrazole is sourced from PubChem (CID 69106845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).