10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine

C58H38O2S2 — CID 118081416

IUPAC10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccc6c(c4-5)Oc4ccccc4S6)c3)ccc2-c2c1ccc1c2Oc2ccccc2S1
InChIInChI=1S/C58H38O2S2/c1-57(2)43-28-30-51-55(59-47-20-9-11-22-49(47)61-51)53(43)41-26-24-37(33-45(41)57)35-14-13-15-36(32-35)38-25-27-42-46(34-38)58(39-16-5-3-6-17-39,40-18-7-4-8-19-40)44-29-31-52-56(54(42)44)60-48-21-10-12-23-50(48)62-52/h3-34H,1-2H3
InChIKeyDSAWUTSJIURWLF-UHFFFAOYSA-N
MW831.07 g/mol
LogP16.20
Rot. Bonds4

About 10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine

10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine (PubChem CID 118081416) has the molecular formula C58H38O2S2 and a molecular weight of 831.07 g/mol. Its IUPAC name is 10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine.

Molecular Properties

Compound Name10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine
PubChem CID118081416
Molecular FormulaC58H38O2S2
Molecular Weight831.07 g/mol
Exact Mass830.23
IUPAC Name10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine
SMILESCC1(C)c2cc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccc6c(c4-5)Oc4ccccc4S6)c3)ccc2-c2c1ccc1c2Oc2ccccc2S1
InChIInChI=1S/C58H38O2S2/c1-57(2)43-28-30-51-55(59-47-20-9-11-22-49(47)61-51)53(43)41-26-24-37(33-45(41)57)35-14-13-15-36(32-35)38-25-27-42-46(34-38)58(39-16-5-3-6-17-39,40-18-7-4-8-19-40)44-29-31-52-56(54(42)44)60-48-21-10-12-23-50(48)62-52/h3-34H,1-2H3
InChIKeyDSAWUTSJIURWLF-UHFFFAOYSA-N
XLogP16.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.07
LogP ≤ 516.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)-6-(8,8-diphenylindeno[2,1-c]phenoxathiin-10-yl)pyridine
CID 118081422
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
5,8,8-trimethyl-5-phenyl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]indeno[2,1-c]xanthen-10-amine
CID 118081175
5,5-dimethyl-8,8-diphenyl-1-(4-thianthren-1-ylphenyl)indeno[2,1-c]thioxanthene;3-[4-(8,8-dimethylindeno[1,2-a]phenoxathiin-1-yl)phenyl]-10-phenylphenoxazine;1-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-8,8-dimethylindeno[1,2-a]thianthrene;1-[3-(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-8,8-dimethylindeno[2,1-c]phenoxathiine
CID 157244614
2-(9,9-diphenylfluoren-2-yl)-9,9-dimethylxanthene
CID 170018311
4-(9,9-dimethylfluoren-3-yl)-9,9-diphenylxanthene
CID 170018659
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-9,9-diphenylfluoren-4-amine
CID 126548483
2-(9,9-dimethylfluoren-2-yl)-4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138575751
8,8-dimethyl-10-(10-phenylanthracen-9-yl)indeno[1,2-a]thianthrene
CID 118081185
2-[3-[3-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-4-[3-[3-[4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 170256279

Frequently Asked Questions

What is the IUPAC name of 10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine?
The IUPAC name of 10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine (CID 118081416) is 10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine.
What is the SMILES notation for 10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine?
The canonical SMILES for 10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine is CC1(C)c2cc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccc6c(c4-5)Oc4ccccc4S6)c3)ccc2-c2c1ccc1c2Oc2ccccc2S1.
What is the InChIKey of 10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine?
The InChIKey is DSAWUTSJIURWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38O2S2/c1-57(2)43-28-30-51-55(59-47-20-9-11-22-49(47)61-51)53(43)41-26-24-37(33-45(41)57)35-14-13-15-36(32-35)38-25-27-42-46(34-38)58(39-16-5-3-6-17-39,40-18-7-4-8-19-40)44-29-31-52-56(54(42)44)60-48-21-10-12-23-50(48)62-52/h3-34H,1-2H3.
What are the key properties of 10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine?
10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine has a molecular weight of 831.07 g/mol, XLogP of 16.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine is sourced from PubChem (CID 118081416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).