2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride

C40H32Cl2N8O2 — CID 2723606

IUPAC2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride
SMILESCOc1c(-c2cccc(-[n+]3nc(-c4ccccc4)nn3-c3ccccc3)c2OC)cccc1-[n+]1nc(-c2ccccc2)nn1-c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C40H32N8O2.2ClH/c1-49-37-33(25-15-27-35(37)47-43-39(29-17-7-3-8-18-29)41-45(47)31-21-11-5-12-22-31)34-26-16-28-36(38(34)50-2)48-44-40(30-19-9-4-10-20-30)42-46(48)32-23-13-6-14-24-32;;/h3-28H,1-2H3;2*1H/q+2;;/p-2
InChIKeyQXKSGEQKPGNSDF-UHFFFAOYSA-L
MW727.66 g/mol
LogP0.43
Rot. Bonds9

About 2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride

2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride (PubChem CID 2723606) has the molecular formula C40H32Cl2N8O2 and a molecular weight of 727.66 g/mol. Its IUPAC name is 2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride.

Molecular Properties

Compound Name2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride
PubChem CID2723606
Molecular FormulaC40H32Cl2N8O2
Molecular Weight727.66 g/mol
Exact Mass726.20
IUPAC Name2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride
SMILESCOc1c(-c2cccc(-[n+]3nc(-c4ccccc4)nn3-c3ccccc3)c2OC)cccc1-[n+]1nc(-c2ccccc2)nn1-c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C40H32N8O2.2ClH/c1-49-37-33(25-15-27-35(37)47-43-39(29-17-7-3-8-18-29)41-45(47)31-21-11-5-12-22-31)34-26-16-28-36(38(34)50-2)48-44-40(30-19-9-4-10-20-30)42-46(48)32-23-13-6-14-24-32;;/h3-28H,1-2H3;2*1H/q+2;;/p-2
InChIKeyQXKSGEQKPGNSDF-UHFFFAOYSA-L
XLogP0.43
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.66
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,3,5-triphenyltetrazol-2-ium;chloride;hydrate
CID 23288416
2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride
CID 10306284
dichloromethane;2,3,5-triphenyltetrazol-2-ium;chloride
CID 155317226
5-(2-methylsulfanylphenyl)-2-naphthalen-1-yl-3-phenyltetrazol-2-ium
CID 145309163
2,3-diphenyl-5-(3-phenylphenyl)tetrazol-2-ium;methane
CID 158764972
2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride
CID 126959035
2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride
CID 44888661
2,3-bis(4-ethylphenyl)-5-phenyltetrazol-2-ium
CID 44630123
carbanide;2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium;2-naphthalen-1-yl-3,5-diphenyltetrazol-2-ium;2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;2,3,5-triphenyltetrazol-2-ium
CID 161230640
2-methoxy-1,3-diphenylbenzene
CID 23524590
2-[3-(4-chlorophenyl)-5-phenyltetrazol-2-ium-2-yl]pyridine
CID 54071084
2,3-diphenyl-5-thiophen-3-yltetrazol-2-ium
CID 22950688

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride?
The IUPAC name of 2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride (CID 2723606) is 2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride.
What is the SMILES notation for 2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride?
The canonical SMILES for 2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride is COc1c(-c2cccc(-[n+]3nc(-c4ccccc4)nn3-c3ccccc3)c2OC)cccc1-[n+]1nc(-c2ccccc2)nn1-c1ccccc1.[Cl-].[Cl-].
What is the InChIKey of 2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride?
The InChIKey is QXKSGEQKPGNSDF-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H32N8O2.2ClH/c1-49-37-33(25-15-27-35(37)47-43-39(29-17-7-3-8-18-29)41-45(47)31-21-11-5-12-22-31)34-26-16-28-36(38(34)50-2)48-44-40(30-19-9-4-10-20-30)42-46(48)32-23-13-6-14-24-32;;/h3-28H,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride?
2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride has a molecular weight of 727.66 g/mol, XLogP of 0.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride is sourced from PubChem (CID 2723606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).