2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline

C55H35NO2S — CID 166005526

IUPAC2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccccc2-c2ccc(C3(c4cccc5c4sc4ccccc45)c4ccccc4-c4c3ccc3c4Oc4ccccc4O3)cc2)cc1
InChIInChI=1S/C55H35NO2S/c1-3-16-38(17-4-1)56(39-18-5-2-6-19-39)47-26-11-8-20-40(47)36-30-32-37(33-31-36)55(46-25-15-23-42-41-21-9-14-29-51(41)59-54(42)46)44-24-10-7-22-43(44)52-45(55)34-35-50-53(52)58-49-28-13-12-27-48(49)57-50/h1-35H
InChIKeyNMWSZQXQGKLCRU-UHFFFAOYSA-N
MW773.96 g/mol
LogP15.45
Rot. Bonds6

About 2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline

2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline (PubChem CID 166005526) has the molecular formula C55H35NO2S and a molecular weight of 773.96 g/mol. Its IUPAC name is 2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline
PubChem CID166005526
Molecular FormulaC55H35NO2S
Molecular Weight773.96 g/mol
Exact Mass773.24
IUPAC Name2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccccc2-c2ccc(C3(c4cccc5c4sc4ccccc45)c4ccccc4-c4c3ccc3c4Oc4ccccc4O3)cc2)cc1
InChIInChI=1S/C55H35NO2S/c1-3-16-38(17-4-1)56(39-18-5-2-6-19-39)47-26-11-8-20-40(47)36-30-32-37(33-31-36)55(46-25-15-23-42-41-21-9-14-29-51(41)59-54(42)46)44-24-10-7-22-43(44)52-45(55)34-35-50-53(52)58-49-28-13-12-27-48(49)57-50/h1-35H
InChIKeyNMWSZQXQGKLCRU-UHFFFAOYSA-N
XLogP15.45
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.96
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[8-(4-fluorophenyl)indeno[1,2-a]oxanthren-8-yl]naphthalen-1-yl]-N-phenyldibenzothiophen-4-amine
CID 166005590
N-dibenzothiophen-2-yl-8,8-diphenyl-N-(2-phenylphenyl)indeno[1,2-a]oxanthren-3-amine
CID 163740360
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)aniline
CID 135229817
N-(4-dibenzothiophen-3-ylphenyl)-N,8,8-triphenylindeno[1,2-a]oxanthren-3-amine
CID 138582115
N-(4-phenylphenyl)-N-[4-[8-(4-pyridin-4-ylphenyl)indeno[1,2-a]oxanthren-8-yl]phenyl]dibenzothiophen-2-amine
CID 167389015
N-dibenzothiophen-2-yl-N,8,8-triphenylindeno[1,2-a]oxanthren-3-amine
CID 138581708
10'-(3-dibenzothiophen-4-ylphenyl)spiro[fluorene-9,8'-indeno[1,2-a]oxanthrene]
CID 129309053
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 121424236
N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,9,9-triphenylfluoren-4-amine
CID 164956471
N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 121381523
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-4-yl)-9,9'-spirobi[fluorene]-2-amine
CID 121423435
N-(3-dibenzofuran-2-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 121424235

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline?
The IUPAC name of 2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline (CID 166005526) is 2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline?
The canonical SMILES for 2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccccc2-c2ccc(C3(c4cccc5c4sc4ccccc45)c4ccccc4-c4c3ccc3c4Oc4ccccc4O3)cc2)cc1.
What is the InChIKey of 2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline?
The InChIKey is NMWSZQXQGKLCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35NO2S/c1-3-16-38(17-4-1)56(39-18-5-2-6-19-39)47-26-11-8-20-40(47)36-30-32-37(33-31-36)55(46-25-15-23-42-41-21-9-14-29-51(41)59-54(42)46)44-24-10-7-22-43(44)52-45(55)34-35-50-53(52)58-49-28-13-12-27-48(49)57-50/h1-35H.
What are the key properties of 2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline?
2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline has a molecular weight of 773.96 g/mol, XLogP of 15.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-dibenzothiophen-4-ylindeno[1,2-a]oxanthren-8-yl)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 166005526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).