1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium

C47H38NO2+ — CID 123308795

IUPAC1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium
SMILESCC[n+]1cccc2ccc(-c3c4ccccc4cc4c3ccc3c(-c5ccc(C6=CCC(C)c7ccccc7O6)cc5)cccc34)c(OC)c21
InChIInChI=1S/C47H38NO2/c1-4-48-28-10-12-33-23-24-41(47(49-3)46(33)48)45-37-14-6-5-11-34(37)29-42-38-16-9-15-36(39(38)25-26-40(42)45)31-19-21-32(22-20-31)43-27-18-30(2)35-13-7-8-17-44(35)50-43/h5-17,19-30H,4,18H2,1-3H3/q+1
InChIKeyQSDNXTAZZFETCO-UHFFFAOYSA-N
MW648.83 g/mol
LogP11.88
Rot. Bonds5

About 1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium

1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium (PubChem CID 123308795) has the molecular formula C47H38NO2+ and a molecular weight of 648.83 g/mol. Its IUPAC name is 1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium.

Molecular Properties

Compound Name1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium
PubChem CID123308795
Molecular FormulaC47H38NO2+
Molecular Weight648.83 g/mol
Exact Mass648.29
IUPAC Name1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium
SMILESCC[n+]1cccc2ccc(-c3c4ccccc4cc4c3ccc3c(-c5ccc(C6=CCC(C)c7ccccc7O6)cc5)cccc34)c(OC)c21
InChIInChI=1S/C47H38NO2/c1-4-48-28-10-12-33-23-24-41(47(49-3)46(33)48)45-37-14-6-5-11-34(37)29-42-38-16-9-15-36(39(38)25-26-40(42)45)31-19-21-32(22-20-31)43-27-18-30(2)35-13-7-8-17-44(35)50-43/h5-17,19-30H,4,18H2,1-3H3/q+1
InChIKeyQSDNXTAZZFETCO-UHFFFAOYSA-N
XLogP11.88
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.83
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium with MolForge

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Related Compounds

2-ethyl-5-[7-(1-ethyl-8-methoxyquinolin-1-ium-7-yl)-4-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)phenyl]benzo[a]anthracen-12-yl]-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 123387898
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
7-naphthalen-2-yl-4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene
CID 59412736
7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412684
4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171045127
4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045229
9-phenanthren-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58194514
7-ethyl-4-[10-(2-phenylphenyl)anthracen-9-yl]benzo[a]anthracene
CID 168838173
10-(4-benzo[a]anthracen-7-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 171045361
7-(7,7-dimethyl-11,11a-dihydrobenzo[a]phenalen-4-yl)-4-phenylbenzo[a]anthracene
CID 171044967
7-ethoxy-4-[4-(7-ethoxybenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 118465260
7-anthracen-2-yl-4-[4-[7-(7-anthracen-2-ylbenzo[a]anthracen-4-yl)benzo[a]anthracen-4-yl]benzo[a]anthracen-7-yl]benzo[a]anthracene
CID 59412700

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium?
The IUPAC name of 1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium (CID 123308795) is 1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium.
What is the SMILES notation for 1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium?
The canonical SMILES for 1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium is CC[n+]1cccc2ccc(-c3c4ccccc4cc4c3ccc3c(-c5ccc(C6=CCC(C)c7ccccc7O6)cc5)cccc34)c(OC)c21.
What is the InChIKey of 1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium?
The InChIKey is QSDNXTAZZFETCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38NO2/c1-4-48-28-10-12-33-23-24-41(47(49-3)46(33)48)45-37-14-6-5-11-34(37)29-42-38-16-9-15-36(39(38)25-26-40(42)45)31-19-21-32(22-20-31)43-27-18-30(2)35-13-7-8-17-44(35)50-43/h5-17,19-30H,4,18H2,1-3H3/q+1.
What are the key properties of 1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium?
1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium has a molecular weight of 648.83 g/mol, XLogP of 11.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-methoxy-7-[4-[4-(5-methyl-4,5-dihydro-1-benzoxepin-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium is sourced from PubChem (CID 123308795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).