lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate

C48H36LiN4O+ — CID 140600500

IUPAClithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc3c(c21)C(C)(C)c1cc(-c2ccc([O-])c4[nH+]cccc24)ccc1-3.[Li+]
InChIInChI=1S/C48H36N4O.Li/c1-47(2)38-26-30(32-23-24-40(53)43-37(32)16-11-25-49-43)17-19-33(38)35-21-22-36-34-20-18-31(27-39(34)48(3,4)42(36)41(35)47)46-51-44(28-12-7-5-8-13-28)50-45(52-46)29-14-9-6-10-15-29;/h5-27,53H,1-4H3;/q;+1
InChIKeyYSUAXCMBJWQUJZ-UHFFFAOYSA-N
MW691.78 g/mol
LogP7.20
Rot. Bonds4

About lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate

lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600500) has the molecular formula C48H36LiN4O+ and a molecular weight of 691.78 g/mol. Its IUPAC name is lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate
PubChem CID140600500
Molecular FormulaC48H36LiN4O+
Molecular Weight691.78 g/mol
Exact Mass691.30
IUPAC Namelithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc3c(c21)C(C)(C)c1cc(-c2ccc([O-])c4[nH+]cccc24)ccc1-3.[Li+]
InChIInChI=1S/C48H36N4O.Li/c1-47(2)38-26-30(32-23-24-40(53)43-37(32)16-11-25-49-43)17-19-33(38)35-21-22-36-34-20-18-31(27-39(34)48(3,4)42(36)41(35)47)46-51-44(28-12-7-5-8-13-28)50-45(52-46)29-14-9-6-10-15-29;/h5-27,53H,1-4H3;/q;+1
InChIKeyYSUAXCMBJWQUJZ-UHFFFAOYSA-N
XLogP7.20
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.78
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate with MolForge

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Related Compounds

5-[2'-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]quinolin-8-ol
CID 71036768
5-(2'-Pyrimidin-4-yl-9,9'-spirobi[fluorene]-2-yl)quinolin-8-ol
CID 71036769
7-[2'-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]quinolin-8-ol
CID 71036770
5-[2-[4-(1-Phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol
CID 71036779
5-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]quinolin-8-ol
CID 89211593
18-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-10,10-dimethyl-14-(3-pyridin-2-ylphenyl)-21-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118668402
Lithium 5,5'-[2-(4,6-diphenyl-1,3,5-triazinyl)-(9,10-anthracenediyl)]-bis-8-quinolinolate
CID 122443720
2-Propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
CID 123423361
5-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium
CID 123673830
1-Ethyl-8-methoxy-5-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-1-ium
CID 123798859
5-[2-(4-Cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline
CID 123902987
5-[2'-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium
CID 123944529

Frequently Asked Questions

What is the IUPAC name of lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate?
The IUPAC name of lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate (CID 140600500) is lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate.
What is the SMILES notation for lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate?
The canonical SMILES for lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate is CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc3c(c21)C(C)(C)c1cc(-c2ccc([O-])c4[nH+]cccc24)ccc1-3.[Li+].
What is the InChIKey of lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate?
The InChIKey is YSUAXCMBJWQUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4O.Li/c1-47(2)38-26-30(32-23-24-40(53)43-37(32)16-11-25-49-43)17-19-33(38)35-21-22-36-34-20-18-31(27-39(34)48(3,4)42(36)41(35)47)46-51-44(28-12-7-5-8-13-28)50-45(52-46)29-14-9-6-10-15-29;/h5-27,53H,1-4H3;/q;+1.
What are the key properties of lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate?
lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate has a molecular weight of 691.78 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).