dilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate

C51H32Li2N4O2+2 — CID 140600576

IUPACdilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc23)ccc2ccc[nH+]c12
InChIInChI=1S/C51H32N4O2.2Li/c56-45-27-26-38(40-15-9-29-53-49(40)45)46-36-13-4-5-14-37(36)47(41-25-22-32-10-8-28-52-48(32)50(41)57)42-30-34(23-24-39(42)46)31-18-20-33(21-19-31)51-54-43-16-6-7-17-44(43)55(51)35-11-2-1-3-12-35;;/h1-30,56-57H;;/q;2*+1
InChIKeyGAFZKDIQHNLINU-UHFFFAOYSA-N
MW746.73 g/mol
LogP4.09
Rot. Bonds5

About dilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate

dilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600576) has the molecular formula C51H32Li2N4O2+2 and a molecular weight of 746.73 g/mol. Its IUPAC name is dilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
PubChem CID140600576
Molecular FormulaC51H32Li2N4O2+2
Molecular Weight746.73 g/mol
Exact Mass746.28
IUPAC Namedilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc23)ccc2ccc[nH+]c12
InChIInChI=1S/C51H32N4O2.2Li/c56-45-27-26-38(40-15-9-29-53-49(40)45)46-36-13-4-5-14-37(36)47(41-25-22-32-10-8-28-52-48(32)50(41)57)42-30-34(23-24-39(42)46)31-18-20-33(21-19-31)51-54-43-16-6-7-17-44(43)55(51)35-11-2-1-3-12-35;;/h1-30,56-57H;;/q;2*+1
InChIKeyGAFZKDIQHNLINU-UHFFFAOYSA-N
XLogP4.09
TPSA92.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.73
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
CID 91170969
3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
CID 91564733
3-[7-[3-(8-fluoroquinolin-2-yl)indol-1-yl]-1H-benzimidazol-2-yl]naphthalen-2-ol
CID 144941124
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
8-(tert-Butyldimethylsilanyloxy)-5-[4-(1-phenyl-1H-benzimidazol-2-yl)phenyl]quinoline
CID 67362201
5-[3-(1-Phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol
CID 71036736
7-[3-(1-Phenylbenzimidazol-2-yl)phenyl]quinolin-8-ol
CID 71036740
5-[2-[4-(1-Phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol
CID 71036779

Frequently Asked Questions

What is the IUPAC name of dilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?
The IUPAC name of dilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate (CID 140600576) is dilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for dilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?
The canonical SMILES for dilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1c(-c2c3ccccc3c(-c3ccc([O-])c4[nH+]cccc34)c3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc23)ccc2ccc[nH+]c12.
What is the InChIKey of dilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?
The InChIKey is GAFZKDIQHNLINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4O2.2Li/c56-45-27-26-38(40-15-9-29-53-49(40)45)46-36-13-4-5-14-37(36)47(41-25-22-32-10-8-28-52-48(32)50(41)57)42-30-34(23-24-39(42)46)31-18-20-33(21-19-31)51-54-43-16-6-7-17-44(43)55(51)35-11-2-1-3-12-35;;/h1-30,56-57H;;/q;2*+1.
What are the key properties of dilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate?
dilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate has a molecular weight of 746.73 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;7-[10-(8-oxidoquinolin-1-ium-5-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).