1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole

C26H28N2O4 — CID 139041900

IUPAC1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole
SMILESCOc1cn(Cc2ccccc2)c(-c2c(OC)c(OC)cn2Cc2ccccc2)c1OC
InChIInChI=1S/C26H28N2O4/c1-29-21-17-27(15-19-11-7-5-8-12-19)23(25(21)31-3)24-26(32-4)22(30-2)18-28(24)16-20-13-9-6-10-14-20/h5-14,17-18H,15-16H2,1-4H3
InChIKeyNVLOXWJUEGKHMD-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.09
Rot. Bonds9

About 1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole

1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole (PubChem CID 139041900) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole.

Molecular Properties

Compound Name1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole
PubChem CID139041900
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole
SMILESCOc1cn(Cc2ccccc2)c(-c2c(OC)c(OC)cn2Cc2ccccc2)c1OC
InChIInChI=1S/C26H28N2O4/c1-29-21-17-27(15-19-11-7-5-8-12-19)23(25(21)31-3)24-26(32-4)22(30-2)18-28(24)16-20-13-9-6-10-14-20/h5-14,17-18H,15-16H2,1-4H3
InChIKeyNVLOXWJUEGKHMD-UHFFFAOYSA-N
XLogP5.09
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole?
The IUPAC name of 1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole (CID 139041900) is 1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole.
What is the SMILES notation for 1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole?
The canonical SMILES for 1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole is COc1cn(Cc2ccccc2)c(-c2c(OC)c(OC)cn2Cc2ccccc2)c1OC.
What is the InChIKey of 1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole?
The InChIKey is NVLOXWJUEGKHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-29-21-17-27(15-19-11-7-5-8-12-19)23(25(21)31-3)24-26(32-4)22(30-2)18-28(24)16-20-13-9-6-10-14-20/h5-14,17-18H,15-16H2,1-4H3.
What are the key properties of 1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole?
1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole has a molecular weight of 432.52 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(1-benzyl-3,4-dimethoxypyrrol-2-yl)-3,4-dimethoxypyrrole is sourced from PubChem (CID 139041900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).