2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile

C39H23N3S — CID 138500631

IUPAC2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc2c(s1)-c1ccc(N(c3ccccc3)c3ccccc3)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C39H23N3S/c40-24-26(25-41)21-30-23-37-38(43-30)33-20-19-29(42(27-11-3-1-4-12-27)28-13-5-2-6-14-28)22-36(33)39(37)34-17-9-7-15-31(34)32-16-8-10-18-35(32)39/h1-23H
InChIKeyHSGJLVIBOYRNCF-UHFFFAOYSA-N
MW565.70 g/mol
LogP9.99
Rot. Bonds4

About 2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile

2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile (PubChem CID 138500631) has the molecular formula C39H23N3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile
PubChem CID138500631
Molecular FormulaC39H23N3S
Molecular Weight565.70 g/mol
Exact Mass565.16
IUPAC Name2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc2c(s1)-c1ccc(N(c3ccccc3)c3ccccc3)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C39H23N3S/c40-24-26(25-41)21-30-23-37-38(43-30)33-20-19-29(42(27-11-3-1-4-12-27)28-13-5-2-6-14-28)22-36(33)39(37)34-17-9-7-15-31(34)32-16-8-10-18-35(32)39/h1-23H
InChIKeyHSGJLVIBOYRNCF-UHFFFAOYSA-N
XLogP9.99
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 138500682
2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile
CID 102209369
2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile
CID 138500679
6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione
CID 138528055
(Z)-3-[4,4-dimethyl-6-(4-methyl-N-(4-phenylphenyl)anilino)indeno[1,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[4,4-dimethyl-6-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)indeno[1,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;(Z)-2-isocyano-3-[6'-(4-methyl-N-(4-methylphenyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]prop-2-enenitrile;(Z)-2-isocyano-3-[6'-(N-naphthalen-2-ylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]prop-2-enenitrile;(Z)-2-isocyano-3-[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]prop-2-enenitrile
CID 158754583
N-phenyl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476029
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 155079035
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
2-N',2-N',7-N',7-N'-tetraphenyl-2-[1-(9,9'-spirobi[fluorene]-2-yl)ethenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
CID 58240106
2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 147205390
N-(3,4-diphenylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 155114306
N-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)spiro[benzo[b]fluorene-11,9'-fluorene]-2'-amine
CID 134215993

Frequently Asked Questions

What is the IUPAC name of 2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile (CID 138500631) is 2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cc2c(s1)-c1ccc(N(c3ccccc3)c3ccccc3)cc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile?
The InChIKey is HSGJLVIBOYRNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3S/c40-24-26(25-41)21-30-23-37-38(43-30)33-20-19-29(42(27-11-3-1-4-12-27)28-13-5-2-6-14-28)22-36(33)39(37)34-17-9-7-15-31(34)32-16-8-10-18-35(32)39/h1-23H.
What are the key properties of 2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile?
2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile has a molecular weight of 565.70 g/mol, XLogP of 9.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile is sourced from PubChem (CID 138500631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).