6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene

C57H48N4O2+2 — CID 123339129

IUPAC6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene
SMILESCCCC[n+]1cccc2ccc(-c3c4ccccc4c(-c4ccc5c6c4ccc[n+]6CCCCO5)c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)c(OC)c21
InChIInChI=1S/C57H48N4O2/c1-3-4-31-60-33-15-21-39-25-28-47(56(62-2)54(39)60)53-43-23-12-11-22-42(43)52(44-29-30-51-55-46(44)24-16-34-61(55)32-13-14-35-63-51)45-27-26-41(36-48(45)53)50-37-49(38-17-7-5-8-18-38)58-57(59-50)40-19-9-6-10-20-40/h5-12,15-30,33-34,36-37H,3-4,13-14,31-32,35H2,1-2H3/q+2
InChIKeyAFXVBVRJUDOFJT-UHFFFAOYSA-N
MW821.04 g/mol
LogP12.98
Rot. Bonds9

About 6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene

6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene (PubChem CID 123339129) has the molecular formula C57H48N4O2+2 and a molecular weight of 821.04 g/mol. Its IUPAC name is 6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene.

Molecular Properties

Compound Name6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene
PubChem CID123339129
Molecular FormulaC57H48N4O2+2
Molecular Weight821.04 g/mol
Exact Mass820.38
IUPAC Name6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene
SMILESCCCC[n+]1cccc2ccc(-c3c4ccccc4c(-c4ccc5c6c4ccc[n+]6CCCCO5)c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)c(OC)c21
InChIInChI=1S/C57H48N4O2/c1-3-4-31-60-33-15-21-39-25-28-47(56(62-2)54(39)60)53-43-23-12-11-22-42(43)52(44-29-30-51-55-46(44)24-16-34-61(55)32-13-14-35-63-51)45-27-26-41(36-48(45)53)50-37-49(38-17-7-5-8-18-38)58-57(59-50)40-19-9-6-10-20-40/h5-12,15-30,33-34,36-37H,3-4,13-14,31-32,35H2,1-2H3/q+2
InChIKeyAFXVBVRJUDOFJT-UHFFFAOYSA-N
XLogP12.98
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.04
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene?
The IUPAC name of 6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene (CID 123339129) is 6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene.
What is the SMILES notation for 6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene?
The canonical SMILES for 6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene is CCCC[n+]1cccc2ccc(-c3c4ccccc4c(-c4ccc5c6c4ccc[n+]6CCCCO5)c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc34)c(OC)c21.
What is the InChIKey of 6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene?
The InChIKey is AFXVBVRJUDOFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N4O2/c1-3-4-31-60-33-15-21-39-25-28-47(56(62-2)54(39)60)53-43-23-12-11-22-42(43)52(44-29-30-51-55-46(44)24-16-34-61(55)32-13-14-35-63-51)45-27-26-41(36-48(45)53)50-37-49(38-17-7-5-8-18-38)58-57(59-50)40-19-9-6-10-20-40/h5-12,15-30,33-34,36-37H,3-4,13-14,31-32,35H2,1-2H3/q+2.
What are the key properties of 6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene?
6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene has a molecular weight of 821.04 g/mol, XLogP of 12.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-(1-butyl-8-methoxyquinolin-1-ium-7-yl)-3-(2,6-diphenylpyrimidin-4-yl)anthracen-9-yl]-10-oxa-1-azoniatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene is sourced from PubChem (CID 123339129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).