2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

C43H32N6O5 — CID 170376519

IUPAC2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
SMILESCN(c1ccc(N)cc1)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(N(C)c6ccc(N)cc6)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C43H32N6O5/c1-46(29-9-5-27(44)6-10-29)31-13-17-33(18-14-31)48-40(51)35-21-3-25(23-37(35)42(48)53)39(50)26-4-22-36-38(24-26)43(54)49(41(36)52)34-19-15-32(16-20-34)47(2)30-11-7-28(45)8-12-30/h3-24H,44-45H2,1-2H3
InChIKeyKXKUDNGUQDENFL-UHFFFAOYSA-N
MW712.77 g/mol
LogP7.22
Rot. Bonds8

About 2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (PubChem CID 170376519) has the molecular formula C43H32N6O5 and a molecular weight of 712.77 g/mol. Its IUPAC name is 2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
PubChem CID170376519
Molecular FormulaC43H32N6O5
Molecular Weight712.77 g/mol
Exact Mass712.24
IUPAC Name2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
SMILESCN(c1ccc(N)cc1)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(N(C)c6ccc(N)cc6)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C43H32N6O5/c1-46(29-9-5-27(44)6-10-29)31-13-17-33(18-14-31)48-40(51)35-21-3-25(23-37(35)42(48)53)39(50)26-4-22-36-38(24-26)43(54)49(41(36)52)34-19-15-32(16-20-34)47(2)30-11-7-28(45)8-12-30/h3-24H,44-45H2,1-2H3
InChIKeyKXKUDNGUQDENFL-UHFFFAOYSA-N
XLogP7.22
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.77
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(5-amino-1,3-dioxoisoindol-2-yl)benzoic acid
CID 18411559
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
CID 118136407
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
2-(4-carbonochloridoylphenyl)-1,3-dioxoisoindole-5-carbonyl chloride
CID 3557802
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
(4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 159247499
2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 171396123
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
4-(4-aminophenoxy)aniline;2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethyl 2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate;2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 159542886

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (CID 170376519) is 2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is CN(c1ccc(N)cc1)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(N(C)c6ccc(N)cc6)cc4)C5=O)cc3C2=O)cc1.
What is the InChIKey of 2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The InChIKey is KXKUDNGUQDENFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N6O5/c1-46(29-9-5-27(44)6-10-29)31-13-17-33(18-14-31)48-40(51)35-21-3-25(23-37(35)42(48)53)39(50)26-4-22-36-38(24-26)43(54)49(41(36)52)34-19-15-32(16-20-34)47(2)30-11-7-28(45)8-12-30/h3-24H,44-45H2,1-2H3.
What are the key properties of 2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione has a molecular weight of 712.77 g/mol, XLogP of 7.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 170376519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).