bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate

C49H36N10S2 — CID 143560751

IUPACbis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2cccc(-c3ccccn3)n2)n1)c1ccc2c(c1)C(C)(C)c1cc(/C(=N/[H])S/C(=N/[H])c3cccc(-c4cccc(-c5ccccn5)n4)n3)ccc1-2
InChIInChI=1S/C49H36N10S2/c1-49(2)33-27-29(45(50)60-47(52)43-19-9-17-41(58-43)39-15-7-13-37(56-39)35-11-3-5-25-54-35)21-23-31(33)32-24-22-30(28-34(32)49)46(51)61-48(53)44-20-10-18-42(59-44)40-16-8-14-38(57-40)36-12-4-6-26-55-36/h3-28,50-53H,1-2H3/b50-45-,51-46-,52-47+,53-48+
InChIKeyLNLIEAZSJJYUTM-GJZHTXNZSA-N
MW829.03 g/mol
LogP11.20
Rot. Bonds8

About bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate

bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate (PubChem CID 143560751) has the molecular formula C49H36N10S2 and a molecular weight of 829.03 g/mol. Its IUPAC name is bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate.

Molecular Properties

Compound Namebis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate
PubChem CID143560751
Molecular FormulaC49H36N10S2
Molecular Weight829.03 g/mol
Exact Mass828.26
IUPAC Namebis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2cccc(-c3ccccn3)n2)n1)c1ccc2c(c1)C(C)(C)c1cc(/C(=N/[H])S/C(=N/[H])c3cccc(-c4cccc(-c5ccccn5)n4)n3)ccc1-2
InChIInChI=1S/C49H36N10S2/c1-49(2)33-27-29(45(50)60-47(52)43-19-9-17-41(58-43)39-15-7-13-37(56-39)35-11-3-5-25-54-35)21-23-31(33)32-24-22-30(28-34(32)49)46(51)61-48(53)44-20-10-18-42(59-44)40-16-8-14-38(57-40)36-12-4-6-26-55-36/h3-28,50-53H,1-2H3/b50-45-,51-46-,52-47+,53-48+
InChIKeyLNLIEAZSJJYUTM-GJZHTXNZSA-N
XLogP11.20
TPSA172.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.03
LogP ≤ 511.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate?
The IUPAC name of bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate (CID 143560751) is bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate.
What is the SMILES notation for bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate?
The canonical SMILES for bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate is [H]/N=C(\S/C(=N/[H])c1cccc(-c2cccc(-c3ccccn3)n2)n1)c1ccc2c(c1)C(C)(C)c1cc(/C(=N/[H])S/C(=N/[H])c3cccc(-c4cccc(-c5ccccn5)n4)n3)ccc1-2.
What is the InChIKey of bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate?
The InChIKey is LNLIEAZSJJYUTM-GJZHTXNZSA-N. The full InChI is InChI=1S/C49H36N10S2/c1-49(2)33-27-29(45(50)60-47(52)43-19-9-17-41(58-43)39-15-7-13-37(56-39)35-11-3-5-25-54-35)21-23-31(33)32-24-22-30(28-34(32)49)46(51)61-48(53)44-20-10-18-42(59-44)40-16-8-14-38(57-40)36-12-4-6-26-55-36/h3-28,50-53H,1-2H3/b50-45-,51-46-,52-47+,53-48+.
What are the key properties of bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate?
bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate has a molecular weight of 829.03 g/mol, XLogP of 11.20, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate is sourced from PubChem (CID 143560751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).