4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile

C57H36N2OS — CID 155484529

IUPAC4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccccc2)c2ccc3oc4c(N(c5ccccc5)c5ccc6c(c5)C5(c7ccccc7Sc7ccccc75)c5ccccc5-6)cccc4c3c2)cc1
InChIInChI=1S/C57H36N2OS/c58-36-37-26-28-39(29-27-37)55(38-14-3-1-4-15-38)40-30-33-52-46(34-40)45-19-13-23-51(56(45)60-52)59(41-16-5-2-6-17-41)42-31-32-44-43-18-7-8-20-47(43)57(50(44)35-42)48-21-9-11-24-53(48)61-54-25-12-10-22-49(54)57/h1-35,55H
InChIKeyOHNVWSMCSNOSHI-UHFFFAOYSA-N
MW797.00 g/mol
LogP14.94
Rot. Bonds6

About 4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile

4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile (PubChem CID 155484529) has the molecular formula C57H36N2OS and a molecular weight of 797.00 g/mol. Its IUPAC name is 4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile
PubChem CID155484529
Molecular FormulaC57H36N2OS
Molecular Weight797.00 g/mol
Exact Mass796.25
IUPAC Name4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccccc2)c2ccc3oc4c(N(c5ccccc5)c5ccc6c(c5)C5(c7ccccc7Sc7ccccc75)c5ccccc5-6)cccc4c3c2)cc1
InChIInChI=1S/C57H36N2OS/c58-36-37-26-28-39(29-27-37)55(38-14-3-1-4-15-38)40-30-33-52-46(34-40)45-19-13-23-51(56(45)60-52)59(41-16-5-2-6-17-41)42-31-32-44-43-18-7-8-20-47(43)57(50(44)35-42)48-21-9-11-24-53(48)61-54-25-12-10-22-49(54)57/h1-35,55H
InChIKeyOHNVWSMCSNOSHI-UHFFFAOYSA-N
XLogP14.94
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

8-benzhydryl-N-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2-yldibenzofuran-3-amine
CID 155484331
1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile
CID 155484350
4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 126712541
2-N-dibenzofuran-3-yl-1-N,1-N-diphenyl-2-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,2-diamine
CID 166960062
N-phenyl-N-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-yldibenzofuran-4-amine
CID 164960101
8-fluoro-N,N-bis(4-fluorophenyl)-2-[phenyl(spiro[fluorene-9,9'-thioxanthene]-2-yl)methyl]dibenzofuran-3-amine
CID 155483566
N-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-2-amine
CID 166934109
4-N-dibenzofuran-4-yl-2-N',2-N',4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915337
N-(9,9-diphenylfluoren-2-yl)-N-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-yldibenzofuran-2-amine;N-(9,9-diphenylfluoren-2-yl)-N-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-yldibenzofuran-3-amine;N-(9,9-diphenylfluoren-2-yl)-N-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-yldibenzofuran-4-amine
CID 163426378
N-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476029
N-dibenzofuran-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476111
N-(9,9-dimethylfluoren-2-yl)-18-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-8-amine
CID 171050362

Frequently Asked Questions

What is the IUPAC name of 4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile (CID 155484529) is 4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile is N#Cc1ccc(C(c2ccccc2)c2ccc3oc4c(N(c5ccccc5)c5ccc6c(c5)C5(c7ccccc7Sc7ccccc75)c5ccccc5-6)cccc4c3c2)cc1.
What is the InChIKey of 4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile?
The InChIKey is OHNVWSMCSNOSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2OS/c58-36-37-26-28-39(29-27-37)55(38-14-3-1-4-15-38)40-30-33-52-46(34-40)45-19-13-23-51(56(45)60-52)59(41-16-5-2-6-17-41)42-31-32-44-43-18-7-8-20-47(43)57(50(44)35-42)48-21-9-11-24-53(48)61-54-25-12-10-22-49(54)57/h1-35,55H.
What are the key properties of 4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile?
4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile has a molecular weight of 797.00 g/mol, XLogP of 14.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile is sourced from PubChem (CID 155484529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).