4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine

C55H38N2S2 — CID 166958569

IUPAC4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine
SMILESC1=CCC(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)c3c2sc2ccccc23)C=C1
InChIInChI=1S/C55H38N2S2/c1-4-18-37(19-5-1)56(38-20-6-2-7-21-38)49-34-33-48(53-43-26-12-16-30-50(43)59-54(49)53)57(39-22-8-3-9-23-39)40-32-35-52-47(36-40)55(46-29-15-17-31-51(46)58-52)44-27-13-10-24-41(44)42-25-11-14-28-45(42)55/h1-20,22-36,38H,21H2
InChIKeyPVJYDNFFFFJTMC-UHFFFAOYSA-N
MW791.06 g/mol
LogP15.37
Rot. Bonds6

About 4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine

4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine (PubChem CID 166958569) has the molecular formula C55H38N2S2 and a molecular weight of 791.06 g/mol. Its IUPAC name is 4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine
PubChem CID166958569
Molecular FormulaC55H38N2S2
Molecular Weight791.06 g/mol
Exact Mass790.25
IUPAC Name4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine
SMILESC1=CCC(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)c3c2sc2ccccc23)C=C1
InChIInChI=1S/C55H38N2S2/c1-4-18-37(19-5-1)56(38-20-6-2-7-21-38)49-34-33-48(53-43-26-12-16-30-50(43)59-54(49)53)57(39-22-8-3-9-23-39)40-32-35-52-47(36-40)55(46-29-15-17-31-51(46)58-52)44-27-13-10-24-41(44)42-25-11-14-28-45(42)55/h1-20,22-36,38H,21H2
InChIKeyPVJYDNFFFFJTMC-UHFFFAOYSA-N
XLogP15.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.06
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-cyclohexa-2,4-dien-1-yl-1-N,3-N,7-N,7-N-tetraphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-4-yldibenzofuran-1,3,7-triamine
CID 155484219
2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine
CID 155484390
1-N,1-N-bis(4-fluorophenyl)-7-methyl-4-N-phenyl-4-N-spiro[fluorene-9,9'-thioxanthene]-2-yldibenzothiophene-1,4-diamine
CID 155483587
N-dibenzothiophen-4-yl-9,9-dimethyl-N-phenylspiro[anthracene-10,9'-thioxanthene]-2'-amine
CID 163492008
N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine
CID 162771361
3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
CID 169305086
2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine
CID 174290586
2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 154955338
N-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476029
N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476738
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,N-diphenylspiro[benzo[a]fluorene-11,9'-thioxanthene]-2'-amine
CID 166934032

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine?
The IUPAC name of 4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine (CID 166958569) is 4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine.
What is the SMILES notation for 4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine?
The canonical SMILES for 4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine is C1=CCC(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5S4)c4ccccc4-c4ccccc43)c3c2sc2ccccc23)C=C1.
What is the InChIKey of 4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine?
The InChIKey is PVJYDNFFFFJTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2S2/c1-4-18-37(19-5-1)56(38-20-6-2-7-21-38)49-34-33-48(53-43-26-12-16-30-50(43)59-54(49)53)57(39-22-8-3-9-23-39)40-32-35-52-47(36-40)55(46-29-15-17-31-51(46)58-52)44-27-13-10-24-41(44)42-25-11-14-28-45(42)55/h1-20,22-36,38H,21H2.
What are the key properties of 4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine?
4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine has a molecular weight of 791.06 g/mol, XLogP of 15.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexa-2,4-dien-1-yl-1-N,4-N-diphenyl-1-N-spiro[fluorene-9,9'-thioxanthene]-2'-yldibenzothiophene-1,4-diamine is sourced from PubChem (CID 166958569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).