lithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate

C46H35LiN3O+ — CID 140600548

IUPAClithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate
SMILESCC1(C)c2cc(-c3ccc([O-])c4[nH+]cccc34)ccc2-c2cc3c(cc21)-c1ccc(-c2nc4ccccc4n2-c2ccccc2)cc1C3(C)C.[Li+]
InChIInChI=1S/C46H35N3O.Li/c1-45(2)36-23-27(30-20-21-42(50)43-33(30)13-10-22-47-43)16-18-31(36)34-25-39-35(26-38(34)45)32-19-17-28(24-37(32)46(39,3)4)44-48-40-14-8-9-15-41(40)49(44)29-11-6-5-7-12-29;/h5-26,50H,1-4H3;/q;+1
InChIKeyVNGQPQRTLXCGDE-UHFFFAOYSA-N
MW652.75 g/mol
LogP7.02
Rot. Bonds3

About lithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate

lithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate (PubChem CID 140600548) has the molecular formula C46H35LiN3O+ and a molecular weight of 652.75 g/mol. Its IUPAC name is lithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate
PubChem CID140600548
Molecular FormulaC46H35LiN3O+
Molecular Weight652.75 g/mol
Exact Mass652.29
IUPAC Namelithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate
SMILESCC1(C)c2cc(-c3ccc([O-])c4[nH+]cccc34)ccc2-c2cc3c(cc21)-c1ccc(-c2nc4ccccc4n2-c2ccccc2)cc1C3(C)C.[Li+]
InChIInChI=1S/C46H35N3O.Li/c1-45(2)36-23-27(30-20-21-42(50)43-33(30)13-10-22-47-43)16-18-31(36)34-25-39-35(26-38(34)45)32-19-17-28(24-37(32)46(39,3)4)44-48-40-14-8-9-15-41(40)49(44)29-11-6-5-7-12-29;/h5-26,50H,1-4H3;/q;+1
InChIKeyVNGQPQRTLXCGDE-UHFFFAOYSA-N
XLogP7.02
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze lithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate with MolForge

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Launch Full Analysis

Related Compounds

Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate
CID 57735208
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
5-[2-[4-(1-Phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol
CID 71036779
8-Methoxy-7-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinoline
CID 71041036
5-[3-[4-(1-Phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
CID 89211571
7-[3-[4-(1-Phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]quinolin-8-ol
CID 89211574
5-[5-[3-(1-Phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol
CID 89211643
7-[5-[3-(1-Phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]quinolin-8-ol
CID 89211645
8-Methoxy-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1-propylquinolin-1-ium
CID 123221207
1-Butan-2-yl-8-methoxy-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]quinolin-1-ium
CID 123285533
8-Methoxy-1-methyl-5-[5-(1-phenylbenzimidazol-2-yl)anthracen-1-yl]quinolin-1-ium
CID 123494851

Frequently Asked Questions

What is the IUPAC name of lithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate?
The IUPAC name of lithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate (CID 140600548) is lithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for lithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate?
The canonical SMILES for lithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate is CC1(C)c2cc(-c3ccc([O-])c4[nH+]cccc34)ccc2-c2cc3c(cc21)-c1ccc(-c2nc4ccccc4n2-c2ccccc2)cc1C3(C)C.[Li+].
What is the InChIKey of lithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate?
The InChIKey is VNGQPQRTLXCGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N3O.Li/c1-45(2)36-23-27(30-20-21-42(50)43-33(30)13-10-22-47-43)16-18-31(36)34-25-39-35(26-38(34)45)32-19-17-28(24-37(32)46(39,3)4)44-48-40-14-8-9-15-41(40)49(44)29-11-6-5-7-12-29;/h5-26,50H,1-4H3;/q;+1.
What are the key properties of lithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate?
lithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate has a molecular weight of 652.75 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[6,6,12,12-tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).