5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine

C46H27Cl3N4O8S4 — CID 158327609

IUPAC5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine
SMILESCc1ccc(S(=O)(=O)c2ccc3c(c2)C2(c4cc(S(=O)(=O)c5ccc(Cl)cn5)ccc4-3)c3cc(S(=O)(=O)c4ccc(Cl)cn4)ccc3-c3ccc(S(=O)(=O)c4ccc(Cl)cn4)cc32)nc1
InChIInChI=1S/C46H27Cl3N4O8S4/c1-26-2-14-42(50-22-26)62(54,55)30-6-10-34-35-11-7-31(63(56,57)43-15-3-27(47)23-51-43)19-39(35)46(38(34)18-30)40-20-32(64(58,59)44-16-4-28(48)24-52-44)8-12-36(40)37-13-9-33(21-41(37)46)65(60,61)45-17-5-29(49)25-53-45/h2-25H,1H3
InChIKeyIVUAGMAFRMYHAD-UHFFFAOYSA-N
MW998.37 g/mol
LogP9.21
Rot. Bonds8

About 5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine

5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine (PubChem CID 158327609) has the molecular formula C46H27Cl3N4O8S4 and a molecular weight of 998.37 g/mol. Its IUPAC name is 5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine.

Molecular Properties

Compound Name5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine
PubChem CID158327609
Molecular FormulaC46H27Cl3N4O8S4
Molecular Weight998.37 g/mol
Exact Mass995.98
IUPAC Name5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine
SMILESCc1ccc(S(=O)(=O)c2ccc3c(c2)C2(c4cc(S(=O)(=O)c5ccc(Cl)cn5)ccc4-3)c3cc(S(=O)(=O)c4ccc(Cl)cn4)ccc3-c3ccc(S(=O)(=O)c4ccc(Cl)cn4)cc32)nc1
InChIInChI=1S/C46H27Cl3N4O8S4/c1-26-2-14-42(50-22-26)62(54,55)30-6-10-34-35-11-7-31(63(56,57)43-15-3-27(47)23-51-43)19-39(35)46(38(34)18-30)40-20-32(64(58,59)44-16-4-28(48)24-52-44)8-12-36(40)37-13-9-33(21-41(37)46)65(60,61)45-17-5-29(49)25-53-45/h2-25H,1H3
InChIKeyIVUAGMAFRMYHAD-UHFFFAOYSA-N
XLogP9.21
TPSA188.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.37
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

4-chloro-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 759580
6-(4-chlorophenyl)sulfonyl-N-(4-methylphenyl)pyridine-3-carboxamide
CID 53002958
2',5,7',11-tetramethylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-fluorene]
CID 20811006
5-chloropyridine-2-sulfonamide
CID 22244571
5-chloropyridine-2-sulfonyl chloride;hydrochloride
CID 53408129
2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine
CID 118230894
6-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 52905736
5-methyl-2-(tribromomethylsulfonyl)pyridine
CID 22892605
potassium (5-methyl-2-pyridinyl)sulfonylazanide
CID 131723992
(5-chloro-2-pyridinyl)-methyl-methylimino-oxo-λ6-sulfane
CID 125424562
5-chloro-2-(3-methylidenepyrrolidin-1-yl)sulfonylpyridine
CID 156567055
N-(5-chloro-2-pyridinyl)-N-hydroxy-4-methylbenzenesulfonamide
CID 50889190

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine?
The IUPAC name of 5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine (CID 158327609) is 5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine.
What is the SMILES notation for 5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine?
The canonical SMILES for 5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine is Cc1ccc(S(=O)(=O)c2ccc3c(c2)C2(c4cc(S(=O)(=O)c5ccc(Cl)cn5)ccc4-3)c3cc(S(=O)(=O)c4ccc(Cl)cn4)ccc3-c3ccc(S(=O)(=O)c4ccc(Cl)cn4)cc32)nc1.
What is the InChIKey of 5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine?
The InChIKey is IVUAGMAFRMYHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27Cl3N4O8S4/c1-26-2-14-42(50-22-26)62(54,55)30-6-10-34-35-11-7-31(63(56,57)43-15-3-27(47)23-51-43)19-39(35)46(38(34)18-30)40-20-32(64(58,59)44-16-4-28(48)24-52-44)8-12-36(40)37-13-9-33(21-41(37)46)65(60,61)45-17-5-29(49)25-53-45/h2-25H,1H3.
What are the key properties of 5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine?
5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine has a molecular weight of 998.37 g/mol, XLogP of 9.21, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[2',7,7'-tris[(5-chloro-2-pyridinyl)sulfonyl]-9,9'-spirobi[fluorene]-2-yl]sulfonyl]pyridine is sourced from PubChem (CID 158327609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).