2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride

C40H32Cl2N8O2 — CID 44888661

IUPAC2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride
SMILESCOc1cc(-n2nc(-c3ccccc3)n[n+]2-c2ccccc2)ccc1-c1cc(-n2nc(-c3ccccc3)n[n+]2-c2ccccc2)ccc1OC.[Cl-].[Cl-]
InChIInChI=1S/C40H32N8O2.2ClH/c1-49-37-26-24-33(47-43-39(29-15-7-3-8-16-29)41-45(47)31-19-11-5-12-20-31)27-36(37)35-25-23-34(28-38(35)50-2)48-44-40(30-17-9-4-10-18-30)42-46(48)32-21-13-6-14-22-32;;/h3-28H,1-2H3;2*1H/q+2;;/p-2
InChIKeyPTUYSNCREKKWJO-UHFFFAOYSA-L
MW727.66 g/mol
LogP0.43
Rot. Bonds9

About 2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride

2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride (PubChem CID 44888661) has the molecular formula C40H32Cl2N8O2 and a molecular weight of 727.66 g/mol. Its IUPAC name is 2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride.

Molecular Properties

Compound Name2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride
PubChem CID44888661
Molecular FormulaC40H32Cl2N8O2
Molecular Weight727.66 g/mol
Exact Mass726.20
IUPAC Name2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride
SMILESCOc1cc(-n2nc(-c3ccccc3)n[n+]2-c2ccccc2)ccc1-c1cc(-n2nc(-c3ccccc3)n[n+]2-c2ccccc2)ccc1OC.[Cl-].[Cl-]
InChIInChI=1S/C40H32N8O2.2ClH/c1-49-37-26-24-33(47-43-39(29-15-7-3-8-16-29)41-45(47)31-19-11-5-12-20-31)27-36(37)35-25-23-34(28-38(35)50-2)48-44-40(30-17-9-4-10-18-30)42-46(48)32-21-13-6-14-22-32;;/h3-28H,1-2H3;2*1H/q+2;;/p-2
InChIKeyPTUYSNCREKKWJO-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-[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
2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride
CID 2723606
2-[3-(4-methoxy-3-methylphenyl)-5-thiophen-2-yltetrazol-2-ium-2-yl]-5-methyl-4-phenyl-1,3-thiazole
CID 59937314
1,2,4-trimethoxy-5-phenylbenzene
CID 18788699
1-(3-methoxy-4-phenylphenyl)-4-phenyltriazole
CID 175322203
6,7-dimethoxy-1,4-diphenylnaphthalene
CID 134090814
4-fluoro-1-methoxy-2-(2-phenylphenyl)benzene
CID 69117197
4,7,11,15,19,23,27,31,35,39,43,45,47,49,51,53,55,57,59,61,63,66-docosamethoxydodecacyclo[40.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37.238,41]hexahexaconta-1(44),2,4,6(64),7,9(63),10(62),11,13(61),14(60),15,17(59),18(58),19,21(57),22(56),23,25(55),26,28,30,32,34,36,38,40,42,45,47,49,51,53,65-tritriacontaene
CID 177477117
1-methoxy-4-methyl-2,5-diphenylbenzene
CID 20717375
3-(5-fluoro-2-methoxyphenyl)-1-methyl-1,2,4-triazole
CID 166492561
2-(4-dodecoxy-2-methoxyphenyl)-4,6-diphenyl-1,3,5-triazine
CID 101057041
2-(4-bromophenyl)-5-phenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium
CID 1352468

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride?
The IUPAC name of 2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride (CID 44888661) is 2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride.
What is the SMILES notation for 2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride?
The canonical SMILES for 2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride is COc1cc(-n2nc(-c3ccccc3)n[n+]2-c2ccccc2)ccc1-c1cc(-n2nc(-c3ccccc3)n[n+]2-c2ccccc2)ccc1OC.[Cl-].[Cl-].
What is the InChIKey of 2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride?
The InChIKey is PTUYSNCREKKWJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H32N8O2.2ClH/c1-49-37-26-24-33(47-43-39(29-15-7-3-8-16-29)41-45(47)31-19-11-5-12-20-31)27-36(37)35-25-23-34(28-38(35)50-2)48-44-40(30-17-9-4-10-18-30)42-46(48)32-21-13-6-14-22-32;;/h3-28H,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride?
2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-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-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride is sourced from PubChem (CID 44888661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).