3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine

C55H36N2S2 — CID 169305086

IUPAC3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)c3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C55H36N2S2/c1-3-16-37(17-4-1)56(38-18-5-2-6-19-38)39-20-15-21-40(34-39)57(42-31-33-46-45-23-8-12-27-51(45)58-54(46)36-42)41-30-32-44-43-22-7-9-24-47(43)55(50(44)35-41)48-25-10-13-28-52(48)59-53-29-14-11-26-49(53)55/h1-36H
InChIKeyARMMBUBEZOSOAT-UHFFFAOYSA-N
MW789.04 g/mol
LogP15.82
Rot. Bonds6

About 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine

3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine (PubChem CID 169305086) has the molecular formula C55H36N2S2 and a molecular weight of 789.04 g/mol. Its IUPAC name is 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
PubChem CID169305086
Molecular FormulaC55H36N2S2
Molecular Weight789.04 g/mol
Exact Mass788.23
IUPAC Name3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)c3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C55H36N2S2/c1-3-16-37(17-4-1)56(38-18-5-2-6-19-38)39-20-15-21-40(34-39)57(42-31-33-46-45-23-8-12-27-51(45)58-54(46)36-42)41-30-32-44-43-22-7-9-24-47(43)55(50(44)35-41)48-25-10-13-28-52(48)59-53-29-14-11-26-49(53)55/h1-36H
InChIKeyARMMBUBEZOSOAT-UHFFFAOYSA-N
XLogP15.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-3-amine
CID 156664688
N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476996
3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-phenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
CID 166960069
N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine
CID 162771361
N-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476029
2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791324
N-dibenzothiophen-3-yl-2-methyl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-4-amine
CID 146658904
9-dibenzothiophen-3-yl-N,N,9-triphenylfluoren-2-amine
CID 122593297
N-dibenzothiophen-3-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-ylcarbazol-2-amine
CID 164794564
N,N-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 118298519
N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164794936
N-phenyl-N-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine
CID 130463393

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine?
The IUPAC name of 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine (CID 169305086) is 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine?
The canonical SMILES for 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cccc(N(c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)c3ccc4c(c3)sc3ccccc34)c2)cc1.
What is the InChIKey of 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine?
The InChIKey is ARMMBUBEZOSOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2S2/c1-3-16-37(17-4-1)56(38-18-5-2-6-19-38)39-20-15-21-40(34-39)57(42-31-33-46-45-23-8-12-27-51(45)58-54(46)36-42)41-30-32-44-43-22-7-9-24-47(43)55(50(44)35-41)48-25-10-13-28-52(48)59-53-29-14-11-26-49(53)55/h1-36H.
What are the key properties of 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine?
3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine has a molecular weight of 789.04 g/mol, XLogP of 15.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine is sourced from PubChem (CID 169305086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).