5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C57H42N4O2+2 — CID 123997861

IUPAC5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCCC1Oc2c(-c3c4ccccc4c(-c4ccc5ccc[n+](C)c5c4OC)c4ccc5c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cccc5c34)ccc3ccc[n+]1c23
InChIInChI=1S/C57H42N4O2/c1-4-49-61-33-15-21-38-27-29-46(56(63-49)54(38)61)52-42-23-12-11-22-41(42)50(45-28-26-37-20-14-32-60(2)53(37)55(45)62-3)44-31-30-39-40(51(44)52)24-13-25-43(39)57-58-47(35-16-7-5-8-17-35)34-48(59-57)36-18-9-6-10-19-36/h5-34,49H,4H2,1-3H3/q+2
InChIKeyZJYAFKPQKGXCBD-UHFFFAOYSA-N
MW814.99 g/mol
LogP13.00
Rot. Bonds7

About 5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 123997861) has the molecular formula C57H42N4O2+2 and a molecular weight of 814.99 g/mol. Its IUPAC name is 5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID123997861
Molecular FormulaC57H42N4O2+2
Molecular Weight814.99 g/mol
Exact Mass814.33
IUPAC Name5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCCC1Oc2c(-c3c4ccccc4c(-c4ccc5ccc[n+](C)c5c4OC)c4ccc5c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cccc5c34)ccc3ccc[n+]1c23
InChIInChI=1S/C57H42N4O2/c1-4-49-61-33-15-21-38-27-29-46(56(63-49)54(38)61)52-42-23-12-11-22-41(42)50(45-28-26-37-20-14-32-60(2)53(37)55(45)62-3)44-31-30-39-40(51(44)52)24-13-25-43(39)57-58-47(35-16-7-5-8-17-35)34-48(59-57)36-18-9-6-10-19-36/h5-34,49H,4H2,1-3H3/q+2
InChIKeyZJYAFKPQKGXCBD-UHFFFAOYSA-N
XLogP13.00
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.99
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(2-(4-(2-methylquinolin-5-yl)piperazin-1-yl)ethyl)-4H-benzo[b]imidazo[1,2-d][1,4]oxazine
CID 46900150
2-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[2,1-c][1,4]benzoxazine
CID 46900451
6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 46900455
6-(2-(4-(2-methylquinolin-5-yl)piperazin-1-yl)ethyl)-4H-benzo[b]imidazo[1,5-d][1,4]oxazine
CID 46900457
(E)-N-methoxy-1-[6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethanimine
CID 46900614
5-[(8-Methoxy-2-methyl-7-prop-2-enylquinolin-5-yl)methyl]pyrimidine-2,4-diamine
CID 12849779
5-[(8-Methoxy-7-propylquinolin-5-yl)methyl]pyrimidine-2,4-diamine
CID 12849783
2-[7-(2-Methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]-8-(1-methylpiperidin-4-yl)oxyquinoline
CID 59176348
4-[2-[3-(1-Methylpyrrolo[3,2-b]quinolin-3-yl)phenoxy]pyrimidin-4-yl]morpholine
CID 118707956
1-Methyl-3-[3-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline
CID 118707957
1-Methyl-3-[4-(3-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]pyrrolo[3,2-b]quinoline
CID 118707961
4-[3-[4-[2-(1-Piperidinyl)ethoxy]phenyl]pyrrolo[1,2-a]pyrimidin-8-yl]quinoline
CID 44223242

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of 5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 123997861) is 5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for 5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for 5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is CCC1Oc2c(-c3c4ccccc4c(-c4ccc5ccc[n+](C)c5c4OC)c4ccc5c(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cccc5c34)ccc3ccc[n+]1c23.
What is the InChIKey of 5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is ZJYAFKPQKGXCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N4O2/c1-4-49-61-33-15-21-38-27-29-46(56(63-49)54(38)61)52-42-23-12-11-22-41(42)50(45-28-26-37-20-14-32-60(2)53(37)55(45)62-3)44-31-30-39-40(51(44)52)24-13-25-43(39)57-58-47(35-16-7-5-8-17-35)34-48(59-57)36-18-9-6-10-19-36/h5-34,49H,4H2,1-3H3/q+2.
What are the key properties of 5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 814.99 g/mol, XLogP of 13.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,6-diphenylpyrimidin-2-yl)-7-(8-methoxy-1-methylquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]-2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 123997861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).