4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione

C48H33N3O2 — CID 174974437

IUPAC4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3cccc1c23
InChIInChI=1S/C48H33N3O2/c52-47-42-23-13-14-35-32-43(33-24-28-40(29-25-33)50(36-15-5-1-6-16-36)37-17-7-2-8-18-37)44(46(45(35)42)48(53)49-47)34-26-30-41(31-27-34)51(38-19-9-3-10-20-38)39-21-11-4-12-22-39/h1-32H,(H,49,52,53)
InChIKeyIEGGXPYRFYPBDO-UHFFFAOYSA-N
MW683.81 g/mol
LogP12.00
Rot. Bonds8

About 4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione

4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 174974437) has the molecular formula C48H33N3O2 and a molecular weight of 683.81 g/mol. Its IUPAC name is 4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID174974437
Molecular FormulaC48H33N3O2
Molecular Weight683.81 g/mol
Exact Mass683.26
IUPAC Name4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3cccc1c23
InChIInChI=1S/C48H33N3O2/c52-47-42-23-13-14-35-32-43(33-24-28-40(29-25-33)50(36-15-5-1-6-16-36)37-17-7-2-8-18-37)44(46(45(35)42)48(53)49-47)34-26-30-41(31-27-34)51(38-19-9-3-10-20-38)39-21-11-4-12-22-39/h1-32H,(H,49,52,53)
InChIKeyIEGGXPYRFYPBDO-UHFFFAOYSA-N
XLogP12.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione
CID 140906853
1-[4-(N-phenylanilino)phenyl]anthracene-9,10-dione
CID 155920076
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-N,N-diphenylaniline
CID 170412944
N-(4-naphthalen-1-ylphenyl)-N-phenyl-3-(2,4,6-triphenylphenyl)aniline
CID 166679444
3,6-bis(10-phenylanthracen-9-yl)phenanthrene;9-(4-naphthalen-1-ylphenyl)-10-phenanthren-3-ylanthracene;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline
CID 159532713
N-[4-(2,3-diphenylphenyl)phenyl]-3,5-diphenyl-N-(4-phenylphenyl)aniline
CID 146665501
N-(4-naphthalen-1-ylphenyl)-N-phenyl-4-[3-(2,3,5-triphenylphenyl)phenyl]aniline
CID 175802029
4-(1,3-dioxoisoindol-5-yl)-2-[4-(N-(4-methylphenyl)anilino)phenyl]isoindole-1,3-dione
CID 132941710
2-phenyl-3-[4-(N-(4-phenylphenyl)anilino)phenyl]aniline
CID 151341764
3-(10-phenylphenanthren-9-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 134453682
3-naphthalen-1-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172526926
N-phenyl-3-(8-phenylnaphthalen-1-yl)-N-[3-(10-phenylphenanthren-9-yl)phenyl]aniline
CID 140943835

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione (CID 174974437) is 4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione is O=C1NC(=O)c2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3cccc1c23.
What is the InChIKey of 4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is IEGGXPYRFYPBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3O2/c52-47-42-23-13-14-35-32-43(33-24-28-40(29-25-33)50(36-15-5-1-6-16-36)37-17-7-2-8-18-37)44(46(45(35)42)48(53)49-47)34-26-30-41(31-27-34)51(38-19-9-3-10-20-38)39-21-11-4-12-22-39/h1-32H,(H,49,52,53).
What are the key properties of 4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione?
4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 683.81 g/mol, XLogP of 12.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 174974437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).