3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium

C40H34N8O2+4 — CID 135602127

IUPAC3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium
SMILESCOc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)[nH+]n3-c3ccccc3)c(OC)c2)ccc1-[n+]1nc(-c2ccccc2)[nH+]n1-c1ccccc1
InChIInChI=1S/C40H32N8O2/c1-49-37-27-31(23-25-35(37)47-43-39(29-15-7-3-8-16-29)41-45(47)33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)48-44-40(30-17-9-4-10-18-30)42-46(48)34-21-13-6-14-22-34/h3-28H,1-2H3/q+2/p+2
InChIKeyIPHKOIQHBLKHPT-UHFFFAOYSA-P
MW658.77 g/mol
LogP5.26
Rot. Bonds9

About 3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium

3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium (PubChem CID 135602127) has the molecular formula C40H34N8O2+4 and a molecular weight of 658.77 g/mol. Its IUPAC name is 3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium.

Molecular Properties

Compound Name3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium
PubChem CID135602127
Molecular FormulaC40H34N8O2+4
Molecular Weight658.77 g/mol
Exact Mass658.28
IUPAC Name3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium
SMILESCOc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)[nH+]n3-c3ccccc3)c(OC)c2)ccc1-[n+]1nc(-c2ccccc2)[nH+]n1-c1ccccc1
InChIInChI=1S/C40H32N8O2/c1-49-37-27-31(23-25-35(37)47-43-39(29-15-7-3-8-16-29)41-45(47)33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)48-44-40(30-17-9-4-10-18-30)42-46(48)34-21-13-6-14-22-34/h3-28H,1-2H3/q+2/p+2
InChIKeyIPHKOIQHBLKHPT-UHFFFAOYSA-P
XLogP5.26
TPSA90.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
3-methoxy-2-methyl-5-phenylpyridine
CID 133095590
4-(3,4-dimethoxyphenyl)-5-phenyl-1,3-oxazole
CID 21408543
4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;benzene
CID 157477717
CID 175508385
CID 175508385
6,7-dimethoxy-2,3-diphenylquinoxaline
CID 1236458
3-(2-methoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 3714148
2-(2-methoxy-4-phenylphenyl)acetic acid
CID 23503476
6,7-dimethoxy-1,4-diphenylnaphthalene
CID 134090814
2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione
CID 168517559
6-(3,4-dimethoxyphenyl)-2-phenylpyridazin-3-one
CID 56850592
4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylic acid
CID 1478012

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium?
The IUPAC name of 3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium (CID 135602127) is 3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium.
What is the SMILES notation for 3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium?
The canonical SMILES for 3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium is COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)[nH+]n3-c3ccccc3)c(OC)c2)ccc1-[n+]1nc(-c2ccccc2)[nH+]n1-c1ccccc1.
What is the InChIKey of 3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium?
The InChIKey is IPHKOIQHBLKHPT-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H32N8O2/c1-49-37-27-31(23-25-35(37)47-43-39(29-15-7-3-8-16-29)41-45(47)33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)48-44-40(30-17-9-4-10-18-30)42-46(48)34-21-13-6-14-22-34/h3-28H,1-2H3/q+2/p+2.
What are the key properties of 3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium?
3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium has a molecular weight of 658.77 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium is sourced from PubChem (CID 135602127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).