6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione

C39H25N3O2S — CID 177498733

IUPAC6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)ccc(c23)C(=O)N1c1ccccn1
InChIInChI=1S/C39H25N3O2S/c43-38-32-15-9-14-31-30(21-22-33(37(31)32)39(44)42(38)36-16-7-8-25-40-36)35-24-23-34(45-35)26-17-19-29(20-18-26)41(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-25H
InChIKeyNKKFUKFDJYMGIN-UHFFFAOYSA-N
MW599.72 g/mol
LogP9.90
Rot. Bonds6

About 6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione

6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 177498733) has the molecular formula C39H25N3O2S and a molecular weight of 599.72 g/mol. Its IUPAC name is 6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID177498733
Molecular FormulaC39H25N3O2S
Molecular Weight599.72 g/mol
Exact Mass599.17
IUPAC Name6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)ccc(c23)C(=O)N1c1ccccn1
InChIInChI=1S/C39H25N3O2S/c43-38-32-15-9-14-31-30(21-22-33(37(31)32)39(44)42(38)36-16-7-8-25-40-36)35-24-23-34(45-35)26-17-19-29(20-18-26)41(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-25H
InChIKeyNKKFUKFDJYMGIN-UHFFFAOYSA-N
XLogP9.90
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione
CID 177498171
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
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 164820260
7,18-dipyridin-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139067375
2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione
CID 170899501
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[4-[4-(5-phenylthiophen-2-yl)-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]phenyl]benzene-1,4-diamine
CID 159275595
N-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]aniline
CID 59650430
ethane;4-fluoranthen-3-yl-N-(4-fluoranthen-3-ylphenyl)-N-(4-pyridin-2-ylphenyl)aniline
CID 144605037
potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate
CID 166748326
4-methyl-N-[4-[4-(4-methyl-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]aniline;4-phenyl-N-[4-[4-(4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]aniline;N-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]aniline
CID 161438714
4-methyl-N-[4-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-N-[4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 88567826
4-[1,2-bis(ethenyl)acenaphthylen-5-yl]-N-phenyl-N-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]aniline
CID 166714366

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione (CID 177498733) is 6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)ccc(c23)C(=O)N1c1ccccn1.
What is the InChIKey of 6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is NKKFUKFDJYMGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3O2S/c43-38-32-15-9-14-31-30(21-22-33(37(31)32)39(44)42(38)36-16-7-8-25-40-36)35-24-23-34(45-35)26-17-19-29(20-18-26)41(27-10-3-1-4-11-27)28-12-5-2-6-13-28/h1-25H.
What are the key properties of 6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione?
6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 599.72 g/mol, XLogP of 9.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 177498733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).