5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline

C52H41N4O4+ — CID 137136125

IUPAC5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline
SMILESCOc1ccc(C(c2ccc(OC)cc2)=c2c3ccccc3c(=C(c3ccc(OC)cc3)c3ccc(OC)cc3)c3nc(-c4cccc[nH+]4)c(-c4ccccn4)nc23)cc1
InChIInChI=1S/C52H40N4O4/c1-57-37-23-15-33(16-24-37)45(34-17-25-38(58-2)26-18-34)47-41-11-5-6-12-42(41)48(46(35-19-27-39(59-3)28-20-35)36-21-29-40(60-4)30-22-36)52-51(47)55-49(43-13-7-9-31-53-43)50(56-52)44-14-8-10-32-54-44/h5-32H,1-4H3/p+1
InChIKeyAAZLEZXHVZQDMW-UHFFFAOYSA-O
MW785.92 g/mol
LogP8.86
Rot. Bonds10

About 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline

5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline (PubChem CID 137136125) has the molecular formula C52H41N4O4+ and a molecular weight of 785.92 g/mol. Its IUPAC name is 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline.

Molecular Properties

Compound Name5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline
PubChem CID137136125
Molecular FormulaC52H41N4O4+
Molecular Weight785.92 g/mol
Exact Mass785.31
IUPAC Name5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline
SMILESCOc1ccc(C(c2ccc(OC)cc2)=c2c3ccccc3c(=C(c3ccc(OC)cc3)c3ccc(OC)cc3)c3nc(-c4cccc[nH+]4)c(-c4ccccn4)nc23)cc1
InChIInChI=1S/C52H40N4O4/c1-57-37-23-15-33(16-24-37)45(34-17-25-38(58-2)26-18-34)47-41-11-5-6-12-42(41)48(46(35-19-27-39(59-3)28-20-35)36-21-29-40(60-4)30-22-36)52-51(47)55-49(43-13-7-9-31-53-43)50(56-52)44-14-8-10-32-54-44/h5-32H,1-4H3/p+1
InChIKeyAAZLEZXHVZQDMW-UHFFFAOYSA-O
XLogP8.86
TPSA89.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.92
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5,10-bis[bis(4-methoxyphenyl)methylidene]-2,3-dipyridin-2-ylbenzo[g]quinoxaline
CID 122209982
4-(4-methoxyphenyl)-2-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine
CID 90680976
5,8-dimethyl-2,3-dipyridin-2-ylquinoxaline
CID 21026689
2-pyridin-1-ium-2-ylpyridine;bromide;hydrate
CID 139059038
(4-methoxyphenyl)-(2-pyridin-2-ylphenyl)methanone
CID 102294029
6-fluoro-3-methoxy-2-pyridin-2-ylpyridine
CID 68829591
2-(2-methoxynaphthalen-1-yl)pyridine
CID 71446434
2,3-bis(4-methoxyphenyl)pyrazino[2,3-f][1,10]phenanthroline
CID 21304154
(NE)-N-[(6-methoxynaphthalen-2-yl)-(6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine
CID 142403341
5,8-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,3-bis(4-methoxyphenyl)quinoxaline
CID 170556563
5-methoxy-2-pyridin-2-ylpyridine
CID 604153
6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene
CID 156694270

Frequently Asked Questions

What is the IUPAC name of 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline?
The IUPAC name of 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline (CID 137136125) is 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline.
What is the SMILES notation for 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline?
The canonical SMILES for 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline is COc1ccc(C(c2ccc(OC)cc2)=c2c3ccccc3c(=C(c3ccc(OC)cc3)c3ccc(OC)cc3)c3nc(-c4cccc[nH+]4)c(-c4ccccn4)nc23)cc1.
What is the InChIKey of 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline?
The InChIKey is AAZLEZXHVZQDMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H40N4O4/c1-57-37-23-15-33(16-24-37)45(34-17-25-38(58-2)26-18-34)47-41-11-5-6-12-42(41)48(46(35-19-27-39(59-3)28-20-35)36-21-29-40(60-4)30-22-36)52-51(47)55-49(43-13-7-9-31-53-43)50(56-52)44-14-8-10-32-54-44/h5-32H,1-4H3/p+1.
What are the key properties of 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline?
5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline has a molecular weight of 785.92 g/mol, XLogP of 8.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis[bis(4-methoxyphenyl)methylidene]-2-pyridin-1-ium-2-yl-3-pyridin-2-ylbenzo[g]quinoxaline is sourced from PubChem (CID 137136125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).