2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine

C47H30N2O4S4 — CID 140932784

IUPAC2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine
SMILESO=S(c1ccccc1)c1ccc2c(c1)C1(c3cc(S(=O)c4ccccc4)ccc3-2)c2cc(S(=O)c3ccccn3)ccc2-c2ccc(S(=O)c3ccccn3)cc21
InChIInChI=1S/C47H30N2O4S4/c50-54(31-11-3-1-4-12-31)33-17-21-37-38-22-18-34(55(51)32-13-5-2-6-14-32)28-42(38)47(41(37)27-33)43-29-35(56(52)45-15-7-9-25-48-45)19-23-39(43)40-24-20-36(30-44(40)47)57(53)46-16-8-10-26-49-46/h1-30H
InChIKeyBUWOLKFANGXZQL-UHFFFAOYSA-N
MW815.04 g/mol
LogP9.49
Rot. Bonds8

About 2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine

2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine (PubChem CID 140932784) has the molecular formula C47H30N2O4S4 and a molecular weight of 815.04 g/mol. Its IUPAC name is 2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine.

Molecular Properties

Compound Name2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine
PubChem CID140932784
Molecular FormulaC47H30N2O4S4
Molecular Weight815.04 g/mol
Exact Mass814.11
IUPAC Name2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine
SMILESO=S(c1ccccc1)c1ccc2c(c1)C1(c3cc(S(=O)c4ccccc4)ccc3-2)c2cc(S(=O)c3ccccn3)ccc2-c2ccc(S(=O)c3ccccn3)cc21
InChIInChI=1S/C47H30N2O4S4/c50-54(31-11-3-1-4-12-31)33-17-21-37-38-22-18-34(55(51)32-13-5-2-6-14-32)28-42(38)47(41(37)27-33)43-29-35(56(52)45-15-7-9-25-48-45)19-23-39(43)40-24-20-36(30-44(40)47)57(53)46-16-8-10-26-49-46/h1-30H
InChIKeyBUWOLKFANGXZQL-UHFFFAOYSA-N
XLogP9.49
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.04
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine?
The IUPAC name of 2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine (CID 140932784) is 2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine.
What is the SMILES notation for 2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine?
The canonical SMILES for 2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine is O=S(c1ccccc1)c1ccc2c(c1)C1(c3cc(S(=O)c4ccccc4)ccc3-2)c2cc(S(=O)c3ccccn3)ccc2-c2ccc(S(=O)c3ccccn3)cc21.
What is the InChIKey of 2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine?
The InChIKey is BUWOLKFANGXZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2O4S4/c50-54(31-11-3-1-4-12-31)33-17-21-37-38-22-18-34(55(51)32-13-5-2-6-14-32)28-42(38)47(41(37)27-33)43-29-35(56(52)45-15-7-9-25-48-45)19-23-39(43)40-24-20-36(30-44(40)47)57(53)46-16-8-10-26-49-46/h1-30H.
What are the key properties of 2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine?
2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine has a molecular weight of 815.04 g/mol, XLogP of 9.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,7-bis(benzenesulfinyl)-7'-pyridin-2-ylsulfinyl-9,9'-spirobi[fluorene]-2'-yl]sulfinyl]pyridine is sourced from PubChem (CID 140932784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).