6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline

C45H36N4O4 — CID 2847000

IUPAC6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline
SMILESCOc1ccc(-c2nc3ccc(Cc4ccc5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc5c4)cc3nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H36N4O4/c1-50-34-15-7-30(8-16-34)42-44(32-11-19-36(52-3)20-12-32)48-40-26-28(5-23-38(40)46-42)25-29-6-24-39-41(27-29)49-45(33-13-21-37(53-4)22-14-33)43(47-39)31-9-17-35(51-2)18-10-31/h5-24,26-27H,25H2,1-4H3
InChIKeyMCYZGOFWEOFWSA-UHFFFAOYSA-N
MW696.81 g/mol
LogP9.87
Rot. Bonds10

About 6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline

6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline (PubChem CID 2847000) has the molecular formula C45H36N4O4 and a molecular weight of 696.81 g/mol. Its IUPAC name is 6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline.

Molecular Properties

Compound Name6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline
PubChem CID2847000
Molecular FormulaC45H36N4O4
Molecular Weight696.81 g/mol
Exact Mass696.27
IUPAC Name6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline
SMILESCOc1ccc(-c2nc3ccc(Cc4ccc5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc5c4)cc3nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H36N4O4/c1-50-34-15-7-30(8-16-34)42-44(32-11-19-36(52-3)20-12-32)48-40-26-28(5-23-38(40)46-42)25-29-6-24-39-41(27-29)49-45(33-13-21-37(53-4)22-14-33)43(47-39)31-9-17-35(51-2)18-10-31/h5-24,26-27H,25H2,1-4H3
InChIKeyMCYZGOFWEOFWSA-UHFFFAOYSA-N
XLogP9.87
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline?
The IUPAC name of 6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline (CID 2847000) is 6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline.
What is the SMILES notation for 6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline?
The canonical SMILES for 6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline is COc1ccc(-c2nc3ccc(Cc4ccc5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc5c4)cc3nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline?
The InChIKey is MCYZGOFWEOFWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N4O4/c1-50-34-15-7-30(8-16-34)42-44(32-11-19-36(52-3)20-12-32)48-40-26-28(5-23-38(40)46-42)25-29-6-24-39-41(27-29)49-45(33-13-21-37(53-4)22-14-33)43(47-39)31-9-17-35(51-2)18-10-31/h5-24,26-27H,25H2,1-4H3.
What are the key properties of 6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline?
6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline has a molecular weight of 696.81 g/mol, XLogP of 9.87, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,3-bis(4-methoxyphenyl)quinoxalin-6-yl]methyl]-2,3-bis(4-methoxyphenyl)quinoxaline is sourced from PubChem (CID 2847000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).