1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione

C50H40N4O10 — CID 170781812

IUPAC1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione
SMILESCOc1ccc(-c2ccc(-c3ccc(OC)c(OC)c3)c3nc4c(nc23)C(=O)c2nc3c(-c5ccc(OC)c(OC)c5)ccc(-c5ccc(OC)c(OC)c5)c3nc2C4=O)cc1OC
InChIInChI=1S/C50H40N4O10/c1-57-33-17-9-25(21-37(33)61-5)29-13-14-30(26-10-18-34(58-2)38(22-26)62-6)42-41(29)51-45-46(52-42)50(56)48-47(49(45)55)53-43-31(27-11-19-35(59-3)39(23-27)63-7)15-16-32(44(43)54-48)28-12-20-36(60-4)40(24-28)64-8/h9-24H,1-8H3
InChIKeyXBWXZPUWGKVOEP-UHFFFAOYSA-N
MW856.89 g/mol
LogP9.09
Rot. Bonds12

About 1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione

1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione (PubChem CID 170781812) has the molecular formula C50H40N4O10 and a molecular weight of 856.89 g/mol. Its IUPAC name is 1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione.

Molecular Properties

Compound Name1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione
PubChem CID170781812
Molecular FormulaC50H40N4O10
Molecular Weight856.89 g/mol
Exact Mass856.27
IUPAC Name1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione
SMILESCOc1ccc(-c2ccc(-c3ccc(OC)c(OC)c3)c3nc4c(nc23)C(=O)c2nc3c(-c5ccc(OC)c(OC)c5)ccc(-c5ccc(OC)c(OC)c5)c3nc2C4=O)cc1OC
InChIInChI=1S/C50H40N4O10/c1-57-33-17-9-25(21-37(33)61-5)29-13-14-30(26-10-18-34(58-2)38(22-26)62-6)42-41(29)51-45-46(52-42)50(56)48-47(49(45)55)53-43-31(27-11-19-35(59-3)39(23-27)63-7)15-16-32(44(43)54-48)28-12-20-36(60-4)40(24-28)64-8/h9-24H,1-8H3
InChIKeyXBWXZPUWGKVOEP-UHFFFAOYSA-N
XLogP9.09
TPSA159.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.89
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 101071642
6-amino-3-(3,4-dimethoxyphenyl)pyridine-2-carboxylic acid
CID 53229467
5-(3,4-dimethoxyphenyl)-N,6-dimethylpyridin-2-amine
CID 123389568
3-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 6484562
2-methoxybicyclo[3.1.1]hepta-1,3,5(7)-trien-6-one
CID 174663603
6-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione
CID 135648642
3-(3,4-dimethoxyphenyl)-4-methoxypyridine
CID 71341978
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CID 166453606
3-amino-2-(3,4-dimethoxyphenyl)-5-methoxyinden-1-one
CID 15882763
3-(3,4-dimethoxyphenyl)quinolin-2-amine
CID 1480774
5-chloro-2-(3,4-dimethoxyphenyl)aniline
CID 81274731
3,5-dichloro-6-(3,4-dimethoxyphenyl)-1,4-oxazin-2-one
CID 45118060

Frequently Asked Questions

What is the IUPAC name of 1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione?
The IUPAC name of 1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione (CID 170781812) is 1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione.
What is the SMILES notation for 1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione?
The canonical SMILES for 1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione is COc1ccc(-c2ccc(-c3ccc(OC)c(OC)c3)c3nc4c(nc23)C(=O)c2nc3c(-c5ccc(OC)c(OC)c5)ccc(-c5ccc(OC)c(OC)c5)c3nc2C4=O)cc1OC.
What is the InChIKey of 1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione?
The InChIKey is XBWXZPUWGKVOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N4O10/c1-57-33-17-9-25(21-37(33)61-5)29-13-14-30(26-10-18-34(58-2)38(22-26)62-6)42-41(29)51-45-46(52-42)50(56)48-47(49(45)55)53-43-31(27-11-19-35(59-3)39(23-27)63-7)15-16-32(44(43)54-48)28-12-20-36(60-4)40(24-28)64-8/h9-24H,1-8H3.
What are the key properties of 1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione?
1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione has a molecular weight of 856.89 g/mol, XLogP of 9.09, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,11-tetrakis(3,4-dimethoxyphenyl)quinoxalino[2,3-b]phenazine-6,13-dione is sourced from PubChem (CID 170781812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).