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

C59H38N2S2 — CID 166960069

IUPAC3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-phenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
SMILESc1ccc(N(c2cccc(N(c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)c3ccc4sc5ccccc5c4c3)c2)c2cccc3ccccc23)cc1
InChIInChI=1S/C59H38N2S2/c1-2-18-40(19-3-1)61(54-28-14-17-39-16-4-5-22-45(39)54)42-21-15-20-41(36-42)60(43-33-35-56-49(37-43)48-24-7-11-29-55(48)62-56)44-32-34-47-46-23-6-8-25-50(46)59(53(47)38-44)51-26-9-12-30-57(51)63-58-31-13-10-27-52(58)59/h1-38H
InChIKeyNMLPDSAQOVRWAK-UHFFFAOYSA-N
MW839.10 g/mol
LogP16.98
Rot. Bonds6

About 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

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 (PubChem CID 166960069) has the molecular formula C59H38N2S2 and a molecular weight of 839.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-phenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
PubChem CID166960069
Molecular FormulaC59H38N2S2
Molecular Weight839.10 g/mol
Exact Mass838.25
IUPAC Name3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-phenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
SMILESc1ccc(N(c2cccc(N(c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)c3ccc4sc5ccccc5c4c3)c2)c2cccc3ccccc23)cc1
InChIInChI=1S/C59H38N2S2/c1-2-18-40(19-3-1)61(54-28-14-17-39-16-4-5-22-45(39)54)42-21-15-20-41(36-42)60(43-33-35-56-49(37-43)48-24-7-11-29-55(48)62-56)44-32-34-47-46-23-6-8-25-50(46)59(53(47)38-44)51-26-9-12-30-57(51)63-58-31-13-10-27-52(58)59/h1-38H
InChIKeyNMLPDSAQOVRWAK-UHFFFAOYSA-N
XLogP16.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.10
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
CID 169305086
2-N'-dibenzothiophen-2-yl-2-N',4-N,4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915452
N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164794936
4-N-dibenzothiophen-2-yl-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 138667358
11-N',17-N'-dinaphthalen-1-yl-11-N',17-N'-diphenylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11',17'-diamine
CID 130262417
2-N-naphthalen-1-yl-2-N,8-N',8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529814
N,N-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 118298519
N-[4-(5-naphthalen-1-ylnaphthalen-1-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 177114131
8-N,8-N-dinaphthalen-1-yl-2-N-phenyl-2-N-spiro[10H-anthracene-9,9'-fluorene]-2-yldibenzothiophene-2,8-diamine
CID 155483164
2-N'-dibenzofuran-4-yl-4-N-naphthalen-1-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine;2-N'-dibenzothiophen-2-yl-4-N-naphthalen-1-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine;4-N-dibenzothiophen-2-yl-2-N'-naphthalen-1-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 161223026
N-dibenzothiophen-2-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine;N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine;N,N-di(spiro[fluorene-9,9'-thioxanthene]-2-yl)dibenzofuran-3-amine
CID 159914253
N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine
CID 162771361

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2cccc(N(c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)c3ccc4sc5ccccc5c4c3)c2)c2cccc3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is NMLPDSAQOVRWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2S2/c1-2-18-40(19-3-1)61(54-28-14-17-39-16-4-5-22-45(39)54)42-21-15-20-41(36-42)60(43-33-35-56-49(37-43)48-24-7-11-29-55(48)62-56)44-32-34-47-46-23-6-8-25-50(46)59(53(47)38-44)51-26-9-12-30-57(51)63-58-31-13-10-27-52(58)59/h1-38H.
What are the key properties of 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?
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 has a molecular weight of 839.10 g/mol, XLogP of 16.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166960069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).