3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene

C51H36O2S — CID 142560789

IUPAC3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene
SMILESC1=Cc2c(sc3cc(C(Cc4ccccc4)c4ccc5c(c4)Oc4ccc6c(c4O5)-c4ccccc4C6(c4ccccc4)c4ccccc4)ccc23)CC1
InChIInChI=1S/C51H36O2S/c1-4-14-33(15-5-1)30-41(35-24-26-39-38-20-11-13-23-47(38)54-48(39)32-35)34-25-28-44-46(31-34)52-45-29-27-43-49(50(45)53-44)40-21-10-12-22-42(40)51(43,36-16-6-2-7-17-36)37-18-8-3-9-19-37/h1-12,14-22,24-29,31-32,41H,13,23,30H2
InChIKeyNTWRXVONLPUUDT-UHFFFAOYSA-N
MW712.91 g/mol
LogP13.50
Rot. Bonds6

About 3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene

3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene (PubChem CID 142560789) has the molecular formula C51H36O2S and a molecular weight of 712.91 g/mol. Its IUPAC name is 3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene.

Molecular Properties

Compound Name3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene
PubChem CID142560789
Molecular FormulaC51H36O2S
Molecular Weight712.91 g/mol
Exact Mass712.24
IUPAC Name3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene
SMILESC1=Cc2c(sc3cc(C(Cc4ccccc4)c4ccc5c(c4)Oc4ccc6c(c4O5)-c4ccccc4C6(c4ccccc4)c4ccccc4)ccc23)CC1
InChIInChI=1S/C51H36O2S/c1-4-14-33(15-5-1)30-41(35-24-26-39-38-20-11-13-23-47(38)54-48(39)32-35)34-25-28-44-46(31-34)52-45-29-27-43-49(50(45)53-44)40-21-10-12-22-42(40)51(43,36-16-6-2-7-17-36)37-18-8-3-9-19-37/h1-12,14-22,24-29,31-32,41H,13,23,30H2
InChIKeyNTWRXVONLPUUDT-UHFFFAOYSA-N
XLogP13.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.91
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene with MolForge

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Related Compounds

3-iodo-8,8-diphenylindeno[1,2-a]oxanthrene
CID 138581719
N-benzyl-1-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)methanimine
CID 142560749
2-chloro-8,8-diphenylindeno[1,2-a]oxanthrene
CID 138575019
N-(4-dibenzothiophen-3-ylphenyl)-N,8,8-triphenylindeno[1,2-a]oxanthren-3-amine
CID 138582115
2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 138575608
N-dibenzothiophen-2-yl-N,8,8-triphenylindeno[1,2-a]oxanthren-3-amine
CID 138581708
2-dibenzothiophen-3-yl-4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138576130
N-(9,9-diphenylfluoren-2-yl)-N-phenylspiro[fluorene-9,8'-indeno[1,2-a]oxanthrene]-2'-amine
CID 138582911
N-dibenzothiophen-2-yl-8,8-diphenyl-N-(2-phenylphenyl)indeno[1,2-a]oxanthren-3-amine
CID 163740360
4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine
CID 138576040
7-phenyl-3,4-dihydrodibenzothiophene
CID 167310595
4-dibenzofuran-3-yl-6-[4-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenylpyrimidine
CID 138574969

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene?
The IUPAC name of 3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene (CID 142560789) is 3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene.
What is the SMILES notation for 3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene?
The canonical SMILES for 3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene is C1=Cc2c(sc3cc(C(Cc4ccccc4)c4ccc5c(c4)Oc4ccc6c(c4O5)-c4ccccc4C6(c4ccccc4)c4ccccc4)ccc23)CC1.
What is the InChIKey of 3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene?
The InChIKey is NTWRXVONLPUUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36O2S/c1-4-14-33(15-5-1)30-41(35-24-26-39-38-20-11-13-23-47(38)54-48(39)32-35)34-25-28-44-46(31-34)52-45-29-27-43-49(50(45)53-44)40-21-10-12-22-42(40)51(43,36-16-6-2-7-17-36)37-18-8-3-9-19-37/h1-12,14-22,24-29,31-32,41H,13,23,30H2.
What are the key properties of 3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene?
3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene has a molecular weight of 712.91 g/mol, XLogP of 13.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6,7-dihydrodibenzothiophen-3-yl)-2-phenylethyl]-8,8-diphenylindeno[1,2-a]oxanthrene is sourced from PubChem (CID 142560789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).