bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate

C50H40N6S2 — CID 89222018

IUPACbis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)n1)c1ccc(/C(=N\[H])S/C(=N\[H])c2cccc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)n2)cc1
InChIInChI=1S/C50H40N6S2/c1-49(2)37-13-7-5-11-33(37)35-25-23-31(27-39(35)49)41-15-9-17-43(55-41)47(53)57-45(51)29-19-21-30(22-20-29)46(52)58-48(54)44-18-10-16-42(56-44)32-24-26-36-34-12-6-8-14-38(34)50(3,4)40(36)28-32/h5-28,51-54H,1-4H3/b51-45-,52-46+,53-47+,54-48-
InChIKeyIONREXHECDPIOA-XGFAFHFTSA-N
MW789.05 g/mol
LogP12.59
Rot. Bonds6

About bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate

bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate (PubChem CID 89222018) has the molecular formula C50H40N6S2 and a molecular weight of 789.05 g/mol. Its IUPAC name is bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate.

Molecular Properties

Compound Namebis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate
PubChem CID89222018
Molecular FormulaC50H40N6S2
Molecular Weight789.05 g/mol
Exact Mass788.28
IUPAC Namebis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)n1)c1ccc(/C(=N\[H])S/C(=N\[H])c2cccc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)n2)cc1
InChIInChI=1S/C50H40N6S2/c1-49(2)37-13-7-5-11-33(37)35-25-23-31(27-39(35)49)41-15-9-17-43(55-41)47(53)57-45(51)29-19-21-30(22-20-29)46(52)58-48(54)44-18-10-16-42(56-44)32-24-26-36-34-12-6-8-14-38(34)50(3,4)40(36)28-32/h5-28,51-54H,1-4H3/b51-45-,52-46+,53-47+,54-48-
InChIKeyIONREXHECDPIOA-XGFAFHFTSA-N
XLogP12.59
TPSA121.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.05
LogP ≤ 512.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

9-S-[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] 2-S-[C-[6-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-N-methylcarbonimidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate
CID 89222058
bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate
CID 143560751
[C-[3-[5-[6-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenyl]-N-methylcarbonimidoyl] 6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidothioate
CID 89222000
2-(9,9-dimethylfluoren-2-yl)-6-[7-[7-[6-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyridine
CID 58881225
2-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-ylpyridine
CID 175358146
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 59297216
4-(9,9-dimethylfluoren-2-yl)-2,6-diphenylpyrimidine
CID 139366503
2,4-bis[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 118530501
2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 59133445
2-[6-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]-9,9-dimethylfluorene
CID 58351434
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 162196088
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 59188587

Frequently Asked Questions

What is the IUPAC name of bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate?
The IUPAC name of bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate (CID 89222018) is bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate.
What is the SMILES notation for bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate?
The canonical SMILES for bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate is [H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)n1)c1ccc(/C(=N\[H])S/C(=N\[H])c2cccc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)n2)cc1.
What is the InChIKey of bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate?
The InChIKey is IONREXHECDPIOA-XGFAFHFTSA-N. The full InChI is InChI=1S/C50H40N6S2/c1-49(2)37-13-7-5-11-33(37)35-25-23-31(27-39(35)49)41-15-9-17-43(55-41)47(53)57-45(51)29-19-21-30(22-20-29)46(52)58-48(54)44-18-10-16-42(56-44)32-24-26-36-34-12-6-8-14-38(34)50(3,4)40(36)28-32/h5-28,51-54H,1-4H3/b51-45-,52-46+,53-47+,54-48-.
What are the key properties of bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate?
bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate has a molecular weight of 789.05 g/mol, XLogP of 12.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate is sourced from PubChem (CID 89222018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).