1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile

C56H37N3OS — CID 155484350

IUPAC1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile
SMILESN#Cc1cc(N(C2=CCCC=C2)c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2ccccc2-3)c2c(c1)oc1c(N(c3ccccc3)c3ccccc3)cccc12
InChIInChI=1S/C56H37N3OS/c57-36-37-33-50(54-44-24-16-28-49(55(44)60-51(54)34-37)58(38-17-4-1-5-18-38)39-19-6-2-7-20-39)59(40-21-8-3-9-22-40)41-31-32-43-42-23-10-11-25-45(42)56(48(43)35-41)46-26-12-14-29-52(46)61-53-30-15-13-27-47(53)56/h1-2,4-8,10-35H,3,9H2
InChIKeyFSSXWJFEQMKWCT-UHFFFAOYSA-N
MW800.00 g/mol
LogP15.13
Rot. Bonds6

About 1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile

1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile (PubChem CID 155484350) has the molecular formula C56H37N3OS and a molecular weight of 800.00 g/mol. Its IUPAC name is 1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile
PubChem CID155484350
Molecular FormulaC56H37N3OS
Molecular Weight800.00 g/mol
Exact Mass799.27
IUPAC Name1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile
SMILESN#Cc1cc(N(C2=CCCC=C2)c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2ccccc2-3)c2c(c1)oc1c(N(c3ccccc3)c3ccccc3)cccc12
InChIInChI=1S/C56H37N3OS/c57-36-37-33-50(54-44-24-16-28-49(55(44)60-51(54)34-37)58(38-17-4-1-5-18-38)39-19-6-2-7-20-39)59(40-21-8-3-9-22-40)41-31-32-43-42-23-10-11-25-45(42)56(48(43)35-41)46-26-12-14-29-52(46)61-53-30-15-13-27-47(53)56/h1-2,4-8,10-35H,3,9H2
InChIKeyFSSXWJFEQMKWCT-UHFFFAOYSA-N
XLogP15.13
TPSA43.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.00
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[phenyl-[6-(N-spiro[fluorene-9,9'-thioxanthene]-2-ylanilino)dibenzofuran-2-yl]methyl]benzonitrile
CID 155484529
2-N-dibenzofuran-3-yl-1-N,1-N-diphenyl-2-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,2-diamine
CID 166960062
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
N-phenyl-N-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-yldibenzofuran-4-amine
CID 164960101
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-cyclohexa-1,5-dien-1-yl-9-phenylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)dibenzofuran-4-amine
CID 142481057
4-N-dibenzofuran-4-yl-2-N',2-N',4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915337
N-(2-dibenzothiophen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-amine
CID 176583430
N-(4-dibenzofuran-1-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476102
N-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-4'-yldibenzofuran-2-amine
CID 166934109
N,N-di(spiro[fluorene-9,9'-thioxanthene]-2-yl)dibenzofuran-3-amine
CID 138476092

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile?
The IUPAC name of 1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile (CID 155484350) is 1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile?
The canonical SMILES for 1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile is N#Cc1cc(N(C2=CCCC=C2)c2ccc3c(c2)C2(c4ccccc4Sc4ccccc42)c2ccccc2-3)c2c(c1)oc1c(N(c3ccccc3)c3ccccc3)cccc12.
What is the InChIKey of 1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile?
The InChIKey is FSSXWJFEQMKWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N3OS/c57-36-37-33-50(54-44-24-16-28-49(55(44)60-51(54)34-37)58(38-17-4-1-5-18-38)39-19-6-2-7-20-39)59(40-21-8-3-9-22-40)41-31-32-43-42-23-10-11-25-45(42)56(48(43)35-41)46-26-12-14-29-52(46)61-53-30-15-13-27-47(53)56/h1-2,4-8,10-35H,3,9H2.
What are the key properties of 1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile?
1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile has a molecular weight of 800.00 g/mol, XLogP of 15.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexa-1,5-dien-1-yl(spiro[fluorene-9,9'-thioxanthene]-2-yl)amino]-6-(N-phenylanilino)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 155484350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).