5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile

C45H24N8O7S — CID 171043312

IUPAC5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(N)cc(C#N)c1-c1ccc2c(c1)C(=O)N(c1ccc(S(=O)(=O)c3ccc(N4C(=O)c5ccc(-c6c(C#N)cc(N)cc6C#N)cc5C4=O)cc3)cc1OC)C2=O
InChIInChI=1S/C45H24N8O7S/c1-51-37-18-29(50)15-27(22-48)41(37)24-4-11-34-36(17-24)45(57)53(43(34)55)38-12-9-32(19-39(38)60-2)61(58,59)31-7-5-30(6-8-31)52-42(54)33-10-3-23(16-35(33)44(52)56)40-25(20-46)13-28(49)14-26(40)21-47/h3-19H,49-50H2,2H3
InChIKeyINEBXPKMFSSJNH-UHFFFAOYSA-N
MW820.80 g/mol
LogP6.79
Rot. Bonds7

About 5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile

5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile (PubChem CID 171043312) has the molecular formula C45H24N8O7S and a molecular weight of 820.80 g/mol. Its IUPAC name is 5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile
PubChem CID171043312
Molecular FormulaC45H24N8O7S
Molecular Weight820.80 g/mol
Exact Mass820.15
IUPAC Name5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(N)cc(C#N)c1-c1ccc2c(c1)C(=O)N(c1ccc(S(=O)(=O)c3ccc(N4C(=O)c5ccc(-c6c(C#N)cc(N)cc6C#N)cc5C4=O)cc3)cc1OC)C2=O
InChIInChI=1S/C45H24N8O7S/c1-51-37-18-29(50)15-27(22-48)41(37)24-4-11-34-36(17-24)45(57)53(43(34)55)38-12-9-32(19-39(38)60-2)61(58,59)31-7-5-30(6-8-31)52-42(54)33-10-3-23(16-35(33)44(52)56)40-25(20-46)13-28(49)14-26(40)21-47/h3-19H,49-50H2,2H3
InChIKeyINEBXPKMFSSJNH-UHFFFAOYSA-N
XLogP6.79
TPSA245.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.80
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

2-amino-5-[2-[4-[4-[5-(4-amino-5-cyano-2-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonyl-2-methoxyphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,4-dicarbonitrile
CID 171043388
2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile
CID 171043335
5-(4-aminophenyl)-2-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3,5-dimethoxyphenyl]isoindole-1,3-dione
CID 171043375
5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 3108370
5-amino-2-(5-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787309
2-(2-methoxy-4-piperidin-1-ylphenyl)isoindole-1,3-dione
CID 168516530
2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
CID 4184601
4-amino-2-(4-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787318
22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
CID 58183724
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012
5-(4-aminophenyl)-2-[4-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-3-hydroxyphenyl]-2,3-dihydroxyphenyl]phenyl]isoindole-1,3-dione
CID 171043406
2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 67472814

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile (CID 171043312) is 5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(N)cc(C#N)c1-c1ccc2c(c1)C(=O)N(c1ccc(S(=O)(=O)c3ccc(N4C(=O)c5ccc(-c6c(C#N)cc(N)cc6C#N)cc5C4=O)cc3)cc1OC)C2=O.
What is the InChIKey of 5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile?
The InChIKey is INEBXPKMFSSJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N8O7S/c1-51-37-18-29(50)15-27(22-48)41(37)24-4-11-34-36(17-24)45(57)53(43(34)55)38-12-9-32(19-39(38)60-2)61(58,59)31-7-5-30(6-8-31)52-42(54)33-10-3-23(16-35(33)44(52)56)40-25(20-46)13-28(49)14-26(40)21-47/h3-19H,49-50H2,2H3.
What are the key properties of 5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile?
5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile has a molecular weight of 820.80 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-[4-[4-[5-(4-amino-2-cyano-6-isocyanophenyl)-1,3-dioxoisoindol-2-yl]-3-methoxyphenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 171043312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).