3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole

C40H45NO11 — CID 46867005

IUPAC3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole
SMILESCOc1ccc(-c2cn(Cc3cc(OC)c(OC)c(OC)c3)c(OCc3cc(OC)c(OC)c(OC)c3)c2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C40H45NO11/c1-42-29-13-11-26(19-31(29)44-3)28-22-41(21-24-15-33(46-5)38(50-9)34(16-24)47-6)40(37(28)27-12-14-30(43-2)32(20-27)45-4)52-23-25-17-35(48-7)39(51-10)36(18-25)49-8/h11-20,22H,21,23H2,1-10H3
InChIKeyXCYJYOKWLZIVIB-UHFFFAOYSA-N
MW715.80 g/mol
LogP7.54
Rot. Bonds17

About 3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole

3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole (PubChem CID 46867005) has the molecular formula C40H45NO11 and a molecular weight of 715.80 g/mol. Its IUPAC name is 3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole.

Molecular Properties

Compound Name3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole
PubChem CID46867005
Molecular FormulaC40H45NO11
Molecular Weight715.80 g/mol
Exact Mass715.30
IUPAC Name3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole
SMILESCOc1ccc(-c2cn(Cc3cc(OC)c(OC)c(OC)c3)c(OCc3cc(OC)c(OC)c(OC)c3)c2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C40H45NO11/c1-42-29-13-11-26(19-31(29)44-3)28-22-41(21-24-15-33(46-5)38(50-9)34(16-24)47-6)40(37(28)27-12-14-30(43-2)32(20-27)45-4)52-23-25-17-35(48-7)39(51-10)36(18-25)49-8/h11-20,22H,21,23H2,1-10H3
InChIKeyXCYJYOKWLZIVIB-UHFFFAOYSA-N
XLogP7.54
TPSA106.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.80
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole?
The IUPAC name of 3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole (CID 46867005) is 3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole.
What is the SMILES notation for 3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole?
The canonical SMILES for 3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole is COc1ccc(-c2cn(Cc3cc(OC)c(OC)c(OC)c3)c(OCc3cc(OC)c(OC)c(OC)c3)c2-c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole?
The InChIKey is XCYJYOKWLZIVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45NO11/c1-42-29-13-11-26(19-31(29)44-3)28-22-41(21-24-15-33(46-5)38(50-9)34(16-24)47-6)40(37(28)27-12-14-30(43-2)32(20-27)45-4)52-23-25-17-35(48-7)39(51-10)36(18-25)49-8/h11-20,22H,21,23H2,1-10H3.
What are the key properties of 3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole?
3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole has a molecular weight of 715.80 g/mol, XLogP of 7.54, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3,4-dimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole is sourced from PubChem (CID 46867005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).