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

C47H38Cl2N8O3 — CID 10306284

IUPAC2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride
SMILESCOc1ccc(-c2ccc(-c3nn(-c4ccccc4)[n+](-c4ccc(-c5ccc(-[n+]6nc(-c7ccccc7)nn6-c6ccccc6)c(OC)c5)cc4OC)n3)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C47H38N8O3.2ClH/c1-56-41-27-23-34(24-28-41)33-19-21-36(22-20-33)47-49-53(40-17-11-6-12-18-40)55(51-47)43-30-26-38(32-45(43)58-3)37-25-29-42(44(31-37)57-2)54-50-46(35-13-7-4-8-14-35)48-52(54)39-15-9-5-10-16-39;;/h4-32H,1-3H3;2*1H/q+2;;/p-2
InChIKeyRGMPBBBCBVTQHD-UHFFFAOYSA-L
MW833.78 g/mol
LogP2.10
Rot. Bonds11

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

2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride (PubChem CID 10306284) has the molecular formula C47H38Cl2N8O3 and a molecular weight of 833.78 g/mol. Its IUPAC name is 2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride.

Molecular Properties

Compound Name2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride
PubChem CID10306284
Molecular FormulaC47H38Cl2N8O3
Molecular Weight833.78 g/mol
Exact Mass832.24
IUPAC Name2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride
SMILESCOc1ccc(-c2ccc(-c3nn(-c4ccccc4)[n+](-c4ccc(-c5ccc(-[n+]6nc(-c7ccccc7)nn6-c6ccccc6)c(OC)c5)cc4OC)n3)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C47H38N8O3.2ClH/c1-56-41-27-23-34(24-28-41)33-19-21-36(22-20-33)47-49-53(40-17-11-6-12-18-40)55(51-47)43-30-26-38(32-45(43)58-3)37-25-29-42(44(31-37)57-2)54-50-46(35-13-7-4-8-14-35)48-52(54)39-15-9-5-10-16-39;;/h4-32H,1-3H3;2*1H/q+2;;/p-2
InChIKeyRGMPBBBCBVTQHD-UHFFFAOYSA-L
XLogP2.10
TPSA96.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500833.78
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(3,5-diphenyltetrazol-2-ium-2-yl)-2-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium dichloride
CID 2723606
2,3-diphenyl-5-(3-phenylphenyl)tetrazol-2-ium;methane
CID 158764972
3-[4-[4-(3,5-diphenyltetrazole-2,4-diium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-2,5-diphenyltetrazole-1,3-diium
CID 135602127
2-[3-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-2-methoxyphenyl]-4-methoxyphenyl]-3,5-diphenyltetrazol-3-ium dichloride
CID 44888661
dichloromethane;2,3,5-triphenyltetrazol-2-ium;chloride
CID 155317226
2,3-bis(4-ethylphenyl)-5-phenyltetrazol-2-ium
CID 44630123
5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride
CID 69439535
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
2-(4-methoxyphenyl)-4,6-diphenylpyrimidine
CID 12706669
2-methoxy-6-phenylnaphthalene
CID 11253308
5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate
CID 134164447
1-(4-acetylphenyl)ethanone;1,2-dimethoxy-4-phenylbenzene;1-methoxy-4-(4-methoxyphenyl)benzene;1-methoxy-4-(4-methylphenyl)benzene;1-(4-methoxyphenyl)ethanone
CID 158634652

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride?
The IUPAC name of 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) is 2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride.
What is the SMILES notation for 2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride?
The canonical SMILES for 2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride is COc1ccc(-c2ccc(-c3nn(-c4ccccc4)[n+](-c4ccc(-c5ccc(-[n+]6nc(-c7ccccc7)nn6-c6ccccc6)c(OC)c5)cc4OC)n3)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride?
The InChIKey is RGMPBBBCBVTQHD-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H38N8O3.2ClH/c1-56-41-27-23-34(24-28-41)33-19-21-36(22-20-33)47-49-53(40-17-11-6-12-18-40)55(51-47)43-30-26-38(32-45(43)58-3)37-25-29-42(44(31-37)57-2)54-50-46(35-13-7-4-8-14-35)48-52(54)39-15-9-5-10-16-39;;/h4-32H,1-3H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride?
2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride has a molecular weight of 833.78 g/mol, XLogP of 2.10, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-5-[4-(4-methoxyphenyl)phenyl]-3-phenyltetrazol-2-ium dichloride is sourced from PubChem (CID 10306284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).