N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine

C37H23NS2 — CID 156683727

IUPACN-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine
SMILES[2H]c1c([2H])c([2H])c2c(sc3cccc(Nc4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)c32)c1[2H]
InChIInChI=1S/C37H23NS2/c1-4-13-27-24(10-1)25-11-2-5-14-28(25)37(27)29-15-6-8-18-33(29)40-34-21-20-23(22-30(34)37)38-31-16-9-19-35-36(31)26-12-3-7-17-32(26)39-35/h1-22,38H/i3D,7D,12D,17D
InChIKeyKNKMQMZJFDSWGA-GWNKAUOZSA-N
MW549.76 g/mol
LogP10.63
Rot. Bonds2

About N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine

N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine (PubChem CID 156683727) has the molecular formula C37H23NS2 and a molecular weight of 549.76 g/mol. Its IUPAC name is N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine.

Molecular Properties

Compound NameN-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine
PubChem CID156683727
Molecular FormulaC37H23NS2
Molecular Weight549.76 g/mol
Exact Mass549.15
IUPAC NameN-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine
SMILES[2H]c1c([2H])c([2H])c2c(sc3cccc(Nc4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)c32)c1[2H]
InChIInChI=1S/C37H23NS2/c1-4-13-27-24(10-1)25-11-2-5-14-28(25)37(27)29-15-6-8-18-33(29)40-34-21-20-23(22-30(34)37)38-31-16-9-19-35-36(31)26-12-3-7-17-32(26)39-35/h1-22,38H/i3D,7D,12D,17D
InChIKeyKNKMQMZJFDSWGA-GWNKAUOZSA-N
XLogP10.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-dibenzothiophen-1-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine;N-spiro[fluorene-9,9'-thioxanthene]-1'-yldibenzofuran-1-amine;N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-1-amine;N-spiro[fluorene-9,9'-thioxanthene]-3'-yldibenzofuran-1-amine
CID 162029641
N-[6-(4-fluorophenyl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-thioxanthene]-3'-amine
CID 164707097
N-(5,6,7,8-tetradeuterio-9,9-diphenylfluoren-2-yl)dibenzothiophen-1-amine
CID 156683739
N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine
CID 177114042
6-(2,3,4,5,6-pentadeuteriophenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-2-amine;1-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-3-amine;8-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzofuran-4-amine
CID 167658609
N-(7'-phenylspiro[fluorene-9,9'-thioxanthene]-3'-yl)dibenzofuran-1-amine
CID 169305108
N-spiro[fluorene-9,9'-thioxanthene]-3'-ylnaphtho[2,3-b][1]benzofuran-4-amine
CID 166959966
N-(4-dibenzothiophen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 146333073
spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene]
CID 122522373
N-spiro[fluorene-9,9'-thioxanthene]-2-yldibenzofuran-3-amine
CID 169305210
N-[3-(2-naphthalen-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-amine
CID 164707085
N,9,9-triphenylthioxanthen-2-amine
CID 166844536

Frequently Asked Questions

What is the IUPAC name of N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine?
The IUPAC name of N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine (CID 156683727) is N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine.
What is the SMILES notation for N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine?
The canonical SMILES for N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine is [2H]c1c([2H])c([2H])c2c(sc3cccc(Nc4ccc5c(c4)C4(c6ccccc6S5)c5ccccc5-c5ccccc54)c32)c1[2H].
What is the InChIKey of N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine?
The InChIKey is KNKMQMZJFDSWGA-GWNKAUOZSA-N. The full InChI is InChI=1S/C37H23NS2/c1-4-13-27-24(10-1)25-11-2-5-14-28(25)37(27)29-15-6-8-18-33(29)40-34-21-20-23(22-30(34)37)38-31-16-9-19-35-36(31)26-12-3-7-17-32(26)39-35/h1-22,38H/i3D,7D,12D,17D.
What are the key properties of N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine?
N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine has a molecular weight of 549.76 g/mol, XLogP of 10.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7,8,9-tetradeuteriodibenzothiophen-1-yl)spiro[fluorene-9,9'-thioxanthene]-2'-amine is sourced from PubChem (CID 156683727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).