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

C57H44N8S2 — CID 89222058

IUPAC9-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
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)n1)c1ccc2ccc3ccc(/C(=N/[H])S/C(=N/C)c4cccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)n4)nc3c2n1
InChIInChI=1S/C57H44N8S2/c1-56(2)40-14-8-6-12-36(40)38-26-22-34(30-42(38)56)44-16-10-18-46(62-44)52(58)66-53(59)47-28-24-32-20-21-33-25-29-48(65-51(33)50(32)64-47)54(60)67-55(61-5)49-19-11-17-45(63-49)35-23-27-39-37-13-7-9-15-41(37)57(3,4)43(39)31-35/h6-31,58-60H,1-5H3/b58-52+,59-53-,60-54-,61-55+
InChIKeyREFRYFFYQMGYLK-ZLDXPYKQSA-N
MW905.17 g/mol
LogP13.74
Rot. Bonds6

About 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

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 (PubChem CID 89222058) has the molecular formula C57H44N8S2 and a molecular weight of 905.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID89222058
Molecular FormulaC57H44N8S2
Molecular Weight905.17 g/mol
Exact Mass904.31
IUPAC Name9-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
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)n1)c1ccc2ccc3ccc(/C(=N/[H])S/C(=N/C)c4cccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)n4)nc3c2n1
InChIInChI=1S/C57H44N8S2/c1-56(2)40-14-8-6-12-36(40)38-26-22-34(30-42(38)56)44-16-10-18-46(62-44)52(58)66-53(59)47-28-24-32-20-21-33-25-29-48(65-51(33)50(32)64-47)54(60)67-55(61-5)49-19-11-17-45(63-49)35-23-27-39-37-13-7-9-15-41(37)57(3,4)43(39)31-35/h6-31,58-60H,1-5H3/b58-52+,59-53-,60-54-,61-55+
InChIKeyREFRYFFYQMGYLK-ZLDXPYKQSA-N
XLogP13.74
TPSA135.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.17
LogP ≤ 513.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate
CID 89222018
[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-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 59297216
2-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-ylpyridine
CID 175358146
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
bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate
CID 143560751
2-(9,9-dimethylfluoren-2-yl)-9-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 134167401
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
CID 134167658
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene
CID 160803999
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 134167628
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)n1)c1ccc2ccc3ccc(/C(=N/[H])S/C(=N/C)c4cccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)n4)nc3c2n1.
What is the InChIKey of 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?
The InChIKey is REFRYFFYQMGYLK-ZLDXPYKQSA-N. The full InChI is InChI=1S/C57H44N8S2/c1-56(2)40-14-8-6-12-36(40)38-26-22-34(30-42(38)56)44-16-10-18-46(62-44)52(58)66-53(59)47-28-24-32-20-21-33-25-29-48(65-51(33)50(32)64-47)54(60)67-55(61-5)49-19-11-17-45(63-49)35-23-27-39-37-13-7-9-15-41(37)57(3,4)43(39)31-35/h6-31,58-60H,1-5H3/b58-52+,59-53-,60-54-,61-55+.
What are the key properties of 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?
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 has a molecular weight of 905.17 g/mol, XLogP of 13.74, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89222058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).