4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile

C33H25N3O — CID 67819435

IUPAC4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc1c23
InChIInChI=1S/C33H25N3O/c34-22-7-8-23-35-31-21-20-28(29-14-9-15-30(32(29)31)33(35)37)24-16-18-27(19-17-24)36(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-6,9-21H,7-8,23H2
InChIKeyAUXAHOGKRQSYIK-UHFFFAOYSA-N
MW479.58 g/mol
LogP8.24
Rot. Bonds7

About 4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile

4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile (PubChem CID 67819435) has the molecular formula C33H25N3O and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile
PubChem CID67819435
Molecular FormulaC33H25N3O
Molecular Weight479.58 g/mol
Exact Mass479.20
IUPAC Name4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc1c23
InChIInChI=1S/C33H25N3O/c34-22-7-8-23-35-31-21-20-28(29-14-9-15-30(32(29)31)33(35)37)24-16-18-27(19-17-24)36(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-6,9-21H,7-8,23H2
InChIKeyAUXAHOGKRQSYIK-UHFFFAOYSA-N
XLogP8.24
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile
CID 67819482
1-(3-isocyanopropyl)-6-(4-methylphenyl)benzo[cd]indol-2-one
CID 58320729
1-benzyl-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-2-one;1-(2-methoxyethyl)-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-2-one;6-[4-(N-phenylanilino)phenyl]-1-(2,2,2-trifluoroethyl)benzo[cd]indol-2-one
CID 160885559
6-[4-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-N-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]anilino]phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 122229758
2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione
CID 102398867
1-benzyl-6-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one
CID 67819457
2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione
CID 102353229
chloroform;N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]naphthalen-1-yl]aniline
CID 139179155
2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione
CID 170899501
4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159367730
potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate
CID 166748326
7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile
CID 19811078

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile?
The IUPAC name of 4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile (CID 67819435) is 4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile is N#CCCCN1C(=O)c2cccc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc1c23.
What is the InChIKey of 4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile?
The InChIKey is AUXAHOGKRQSYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O/c34-22-7-8-23-35-31-21-20-28(29-14-9-15-30(32(29)31)33(35)37)24-16-18-27(19-17-24)36(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-6,9-21H,7-8,23H2.
What are the key properties of 4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile?
4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile has a molecular weight of 479.58 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-6-[4-(N-phenylanilino)phenyl]benzo[cd]indol-1-yl]butanenitrile is sourced from PubChem (CID 67819435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).