2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine

C57H37NO2S2 — CID 118081422

IUPAC2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccc6c(c4-5)Oc4ccccc4S6)n3)ccc2-c2c1ccc1c2Oc2ccccc2S1
InChIInChI=1S/C57H37NO2S2/c1-56(2)40-28-30-50-54(59-46-20-9-11-22-48(46)61-50)52(40)38-26-24-34(32-42(38)56)44-18-13-19-45(58-44)35-25-27-39-43(33-35)57(36-14-5-3-6-15-36,37-16-7-4-8-17-37)41-29-31-51-55(53(39)41)60-47-21-10-12-23-49(47)62-51/h3-33H,1-2H3
InChIKeyVDBXUAOLIXORHV-UHFFFAOYSA-N
MW832.06 g/mol
LogP15.60
Rot. Bonds4

About 2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine

2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine (PubChem CID 118081422) has the molecular formula C57H37NO2S2 and a molecular weight of 832.06 g/mol. Its IUPAC name is 2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine.

Molecular Properties

Compound Name2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine
PubChem CID118081422
Molecular FormulaC57H37NO2S2
Molecular Weight832.06 g/mol
Exact Mass831.23
IUPAC Name2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccc6c(c4-5)Oc4ccccc4S6)n3)ccc2-c2c1ccc1c2Oc2ccccc2S1
InChIInChI=1S/C57H37NO2S2/c1-56(2)40-28-30-50-54(59-46-20-9-11-22-48(46)61-50)52(40)38-26-24-34(32-42(38)56)44-18-13-19-45(58-44)35-25-27-39-43(33-35)57(36-14-5-3-6-15-36,37-16-7-4-8-17-37)41-29-31-51-55(53(39)41)60-47-21-10-12-23-49(47)62-51/h3-33H,1-2H3
InChIKeyVDBXUAOLIXORHV-UHFFFAOYSA-N
XLogP15.60
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.06
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine
CID 118081416
1-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine
CID 118081393
1-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-diphenylindeno[1,2-a]oxanthrene
CID 118081394
11-(8,8-diphenylindeno[1,2-a]thianthren-11-yl)-8,8-dimethylindeno[1,2-a]oxanthrene
CID 118081484
2-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)-6-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)pyridine;4-(8,8-dimethylindeno[1,2-a]thianthren-1-yl)-6-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)pyrimidine;2-(8,8-dimethylindeno[2,1-c]phenoxathiin-1-yl)-4-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-1,3,5-triazine
CID 162133365
4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 138575587
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-4,6-diphenylpyridine
CID 138575674
8,8-dimethyl-10-phenanthren-9-yl-5,5-diphenylindeno[2,1-c]thioxanthene
CID 118081206
2-[2-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-4,6-diphenylpyridine
CID 138575483
4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 176794472
4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 142561006
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[2-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793536

Frequently Asked Questions

What is the IUPAC name of 2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine?
The IUPAC name of 2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine (CID 118081422) is 2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine.
What is the SMILES notation for 2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine?
The canonical SMILES for 2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine is CC1(C)c2cc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccc6c(c4-5)Oc4ccccc4S6)n3)ccc2-c2c1ccc1c2Oc2ccccc2S1.
What is the InChIKey of 2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine?
The InChIKey is VDBXUAOLIXORHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37NO2S2/c1-56(2)40-28-30-50-54(59-46-20-9-11-22-48(46)61-50)52(40)38-26-24-34(32-42(38)56)44-18-13-19-45(58-44)35-25-27-39-43(33-35)57(36-14-5-3-6-15-36,37-16-7-4-8-17-37)41-29-31-51-55(53(39)41)60-47-21-10-12-23-49(47)62-51/h3-33H,1-2H3.
What are the key properties of 2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine?
2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine has a molecular weight of 832.06 g/mol, XLogP of 15.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine is sourced from PubChem (CID 118081422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).