lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate

C46H29LiN3O+ — CID 140600467

IUPAClithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C46H29N3O.Li/c50-43-26-25-37(39-16-9-27-47-45(39)43)44-34-13-5-4-10-31(34)28-40-35-15-8-14-33(36(35)23-24-38(40)44)29-19-21-30(22-20-29)46-48-41-17-6-7-18-42(41)49(46)32-11-2-1-3-12-32;/h1-28,50H;/q;+1
InChIKeyCTCNSFQYTOKVBB-UHFFFAOYSA-N
MW646.70 g/mol
LogP7.53
Rot. Bonds4

About lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate

lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (PubChem CID 140600467) has the molecular formula C46H29LiN3O+ and a molecular weight of 646.70 g/mol. Its IUPAC name is lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
PubChem CID140600467
Molecular FormulaC46H29LiN3O+
Molecular Weight646.70 g/mol
Exact Mass646.25
IUPAC Namelithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
SMILES[Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc23)c2ccc[nH+]c12
InChIInChI=1S/C46H29N3O.Li/c50-43-26-25-37(39-16-9-27-47-45(39)43)44-34-13-5-4-10-31(34)28-40-35-15-8-14-33(36(35)23-24-38(40)44)29-19-21-30(22-20-29)46-48-41-17-6-7-18-42(41)49(46)32-11-2-1-3-12-32;/h1-28,50H;/q;+1
InChIKeyCTCNSFQYTOKVBB-UHFFFAOYSA-N
XLogP7.53
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate with MolForge

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Launch Full Analysis

Related Compounds

5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
CID 91170969
3-[7-[3-(8-fluoroquinolin-2-yl)indol-1-yl]-1H-benzimidazol-2-yl]naphthalen-2-ol
CID 144941124
5-((2-(4-Hydroxyphenyl)-4,5-diphenyl-1h-imidazol-1-yl)methyl)quinolin-8-ol
CID 156613324
10-acridin-9-ylanthracen-9-ol;1H-imidazole
CID 168327448
Beryllium bis(2-(3-methylbenzo[e]benzimidazol-1-ium-2-yl)naphthalen-1-olate)
CID 57621813
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 57735208
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenol;hydroxide
CID 57903534
11-[2-(1H-benzimidazol-2-yl)phenoxy]-10,12-dioxa-3-aza-11-indatetracyclo[11.8.0.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaene
CID 58886970
Beryllium;5,6-dihydrobenzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 59236266
5-[(5-phenyl-1H-imidazol-2-yl)methyl]quinolin-8-ol
CID 67062745
8-(tert-Butyldimethylsilanyloxy)-5-[4-(1-phenyl-1H-benzimidazol-2-yl)phenyl]quinoline
CID 67362201
2-[[1-[2-[(8-hydroxyquinolin-2-yl)methylamino]ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 70138730

Frequently Asked Questions

What is the IUPAC name of lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The IUPAC name of lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate (CID 140600467) is lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The canonical SMILES for lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is [Li+].[O-]c1ccc(-c2c3ccccc3cc3c2ccc2c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc23)c2ccc[nH+]c12.
What is the InChIKey of lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
The InChIKey is CTCNSFQYTOKVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3O.Li/c50-43-26-25-37(39-16-9-27-47-45(39)43)44-34-13-5-4-10-31(34)28-40-35-15-8-14-33(36(35)23-24-38(40)44)29-19-21-30(22-20-29)46-48-41-17-6-7-18-42(41)49(46)32-11-2-1-3-12-32;/h1-28,50H;/q;+1.
What are the key properties of lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate?
lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate has a molecular weight of 646.70 g/mol, XLogP of 7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).