beryllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate

C35H33BeN3O2+2 — CID 143983992

IUPACberyllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate
SMILESC=C/C=C\c1c(CC)[nH+]c(-c2ccccc2[O-])n1C(/C=C\C)=C/C=C.[Be+2].[O-]c1cccc2ccc3ccc[nH+]c3c12
InChIInChI=1S/C22H24N2O.C13H9NO.Be/c1-5-9-15-20-19(8-4)23-22(18-14-10-11-16-21(18)25)24(20)17(12-6-2)13-7-3;15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;/h5-7,9-16,25H,1-2,8H2,3-4H3;1-8,15H;/q;;+2/b13-7-,15-9-,17-12+;;
InChIKeyWLSJDNQXONZUDO-HWUJKIJPSA-N
MW536.68 g/mol
LogP5.91
Rot. Bonds7

About beryllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate

beryllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate (PubChem CID 143983992) has the molecular formula C35H33BeN3O2+2 and a molecular weight of 536.68 g/mol. Its IUPAC name is beryllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate.

Molecular Properties

Compound Nameberyllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate
PubChem CID143983992
Molecular FormulaC35H33BeN3O2+2
Molecular Weight536.68 g/mol
Exact Mass536.27
IUPAC Nameberyllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate
SMILESC=C/C=C\c1c(CC)[nH+]c(-c2ccccc2[O-])n1C(/C=C\C)=C/C=C.[Be+2].[O-]c1cccc2ccc3ccc[nH+]c3c12
InChIInChI=1S/C22H24N2O.C13H9NO.Be/c1-5-9-15-20-19(8-4)23-22(18-14-10-11-16-21(18)25)24(20)17(12-6-2)13-7-3;15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;/h5-7,9-16,25H,1-2,8H2,3-4H3;1-8,15H;/q;;+2/b13-7-,15-9-,17-12+;;
InChIKeyWLSJDNQXONZUDO-HWUJKIJPSA-N
XLogP5.91
TPSA79.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze beryllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate with MolForge

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Related Compounds

beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate
CID 59219775
12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145051771
4-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 146535446
beryllium 5-naphthalen-1-ylquinolin-1-ium-8-olate
CID 20606751
beryllium;benzo[h]quinolin-1-ium-10-olate;8H-cyclohepta[h]quinolin-1-ium-11-olate
CID 143983785
penta-1,3-diene;perylene
CID 173142430
CID 174098939
CID 174098939
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylbenzimidazole
CID 134447803
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]naphthalene
CID 142474091
3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 142321916
9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-(4-phenylphenyl)-N-[4-[4-[4-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]phenyl]carbazol-3-amine
CID 166932932
lithium quinolin-1-ium-8-ol
CID 166010386

Frequently Asked Questions

What is the IUPAC name of beryllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate?
The IUPAC name of beryllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate (CID 143983992) is beryllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate.
What is the SMILES notation for beryllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate?
The canonical SMILES for beryllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate is C=C/C=C\c1c(CC)[nH+]c(-c2ccccc2[O-])n1C(/C=C\C)=C/C=C.[Be+2].[O-]c1cccc2ccc3ccc[nH+]c3c12.
What is the InChIKey of beryllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate?
The InChIKey is WLSJDNQXONZUDO-HWUJKIJPSA-N. The full InChI is InChI=1S/C22H24N2O.C13H9NO.Be/c1-5-9-15-20-19(8-4)23-22(18-14-10-11-16-21(18)25)24(20)17(12-6-2)13-7-3;15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;/h5-7,9-16,25H,1-2,8H2,3-4H3;1-8,15H;/q;;+2/b13-7-,15-9-,17-12+;;.
What are the key properties of beryllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate?
beryllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate has a molecular weight of 536.68 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium;benzo[h]quinolin-1-ium-10-olate;2-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imidazol-3-ium-2-yl]phenolate is sourced from PubChem (CID 143983992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).