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

C49H37LiN3O+ — CID 140600599

IUPAClithium 5-[2-(4,6-diphenylpyrimidin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccc3c(c21)C(C)(C)c1cc(-c2ccc([O-])c4[nH+]cccc24)ccc1-3.[Li+]
InChIInChI=1S/C49H37N3O.Li/c1-48(2)39-26-31(33-23-24-43(53)46-38(33)16-11-25-50-46)17-19-34(39)36-21-22-37-35-20-18-32(27-40(35)49(3,4)45(37)44(36)48)47-51-41(29-12-7-5-8-13-29)28-42(52-47)30-14-9-6-10-15-30;/h5-28,53H,1-4H3;/q;+1
InChIKeyYAPWIWRMHKDBGE-UHFFFAOYSA-N
MW690.80 g/mol
LogP7.80
Rot. Bonds4

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

lithium 5-[2-(4,6-diphenylpyrimidin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate (PubChem CID 140600599) has the molecular formula C49H37LiN3O+ and a molecular weight of 690.80 g/mol. Its IUPAC name is lithium 5-[2-(4,6-diphenylpyrimidin-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-diphenylpyrimidin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate
PubChem CID140600599
Molecular FormulaC49H37LiN3O+
Molecular Weight690.80 g/mol
Exact Mass690.31
IUPAC Namelithium 5-[2-(4,6-diphenylpyrimidin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccc3c(c21)C(C)(C)c1cc(-c2ccc([O-])c4[nH+]cccc24)ccc1-3.[Li+]
InChIInChI=1S/C49H37N3O.Li/c1-48(2)39-26-31(33-23-24-43(53)46-38(33)16-11-25-50-46)17-19-34(39)36-21-22-37-35-20-18-32(27-40(35)49(3,4)45(37)44(36)48)47-51-41(29-12-7-5-8-13-29)28-42(52-47)30-14-9-6-10-15-30;/h5-28,53H,1-4H3;/q;+1
InChIKeyYAPWIWRMHKDBGE-UHFFFAOYSA-N
XLogP7.80
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze lithium 5-[2-(4,6-diphenylpyrimidin-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

1-ethyl-2-methyl-3-propylbenzene;6-methyl-4-[(1E)-1-[4-methylimino-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ylidene]ethyl]-1H-indol-7-ol
CID 142488572
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-(2,6-Diphenylpyrimidin-4-yl)anthracen-9-yl]quinolin-8-ol
CID 89211596
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
5-(2'-Pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)quinolin-8-ol
CID 124176520

Frequently Asked Questions

What is the IUPAC name of lithium 5-[2-(4,6-diphenylpyrimidin-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-diphenylpyrimidin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate (CID 140600599) is lithium 5-[2-(4,6-diphenylpyrimidin-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-diphenylpyrimidin-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-diphenylpyrimidin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate is CC1(C)c2cc(-c3nc(-c4ccccc4)cc(-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-diphenylpyrimidin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate?
The InChIKey is YAPWIWRMHKDBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N3O.Li/c1-48(2)39-26-31(33-23-24-43(53)46-38(33)16-11-25-50-46)17-19-34(39)36-21-22-37-35-20-18-32(27-40(35)49(3,4)45(37)44(36)48)47-51-41(29-12-7-5-8-13-29)28-42(52-47)30-14-9-6-10-15-30;/h5-28,53H,1-4H3;/q;+1.
What are the key properties of lithium 5-[2-(4,6-diphenylpyrimidin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate?
lithium 5-[2-(4,6-diphenylpyrimidin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate has a molecular weight of 690.80 g/mol, XLogP of 7.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[2-(4,6-diphenylpyrimidin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-1-ium-8-olate is sourced from PubChem (CID 140600599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).