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

C46H26N8O8S — CID 171043388

IUPAC2-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
SMILES[C-]#[N+]c1cc(N)c(C#N)cc1-c1ccc2c(c1)C(=O)N(c1ccc(S(=O)(=O)c3ccc(N4C(=O)c5ccc(-c6cc(C#N)c(N)cc6C#N)cc5C4=O)c(OC)c3)cc1OC)C2=O
InChIInChI=1S/C46H26N8O8S/c1-52-38-19-37(51)27(22-49)15-33(38)24-5-9-31-35(13-24)46(58)54(44(31)56)40-11-7-29(18-42(40)62-3)63(59,60)28-6-10-39(41(17-28)61-2)53-43(55)30-8-4-23(12-34(30)45(53)57)32-14-26(21-48)36(50)16-25(32)20-47/h4-19H,50-51H2,2-3H3
InChIKeyDRMVKBHUZUGOIZ-UHFFFAOYSA-N
MW850.83 g/mol
LogP6.80
Rot. Bonds8

About 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

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 (PubChem CID 171043388) has the molecular formula C46H26N8O8S and a molecular weight of 850.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID171043388
Molecular FormulaC46H26N8O8S
Molecular Weight850.83 g/mol
Exact Mass850.16
IUPAC Name2-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
SMILES[C-]#[N+]c1cc(N)c(C#N)cc1-c1ccc2c(c1)C(=O)N(c1ccc(S(=O)(=O)c3ccc(N4C(=O)c5ccc(-c6cc(C#N)c(N)cc6C#N)cc5C4=O)c(OC)c3)cc1OC)C2=O
InChIInChI=1S/C46H26N8O8S/c1-52-38-19-37(51)27(22-49)15-33(38)24-5-9-31-35(13-24)46(58)54(44(31)56)40-11-7-29(18-42(40)62-3)63(59,60)28-6-10-39(41(17-28)61-2)53-43(55)30-8-4-23(12-34(30)45(53)57)32-14-26(21-48)36(50)16-25(32)20-47/h4-19H,50-51H2,2-3H3
InChIKeyDRMVKBHUZUGOIZ-UHFFFAOYSA-N
XLogP6.80
TPSA255.13 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.83
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 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 with MolForge

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Related Compounds

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
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-amino-2-(5-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787309
5-[1,3-dioxo-2-(2-phenylphenyl)isoindol-5-yl]sulfonyl-2-(2-phenylphenyl)isoindole-1,3-dione
CID 3108912
4-amino-2-(4-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787318
2-amino-5-(4-aminophenyl)sulfonylbenzonitrile
CID 19912886
2,4-diamino-5-methoxybenzonitrile
CID 171011985
2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione
CID 162769383
2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile
CID 101466482
5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-di(propan-2-yl)phenyl]sulfonyl-2-propan-2-ylphenyl]isoindole-1,3-dione
CID 171043357
4-isocyano-2,5-dimethoxybenzonitrile
CID 59538836
2-(4-chloro-2,5-dimethoxyphenyl)-5-[2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 3110707

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(N)c(C#N)cc1-c1ccc2c(c1)C(=O)N(c1ccc(S(=O)(=O)c3ccc(N4C(=O)c5ccc(-c6cc(C#N)c(N)cc6C#N)cc5C4=O)c(OC)c3)cc1OC)C2=O.
What is the InChIKey of 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?
The InChIKey is DRMVKBHUZUGOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N8O8S/c1-52-38-19-37(51)27(22-49)15-33(38)24-5-9-31-35(13-24)46(58)54(44(31)56)40-11-7-29(18-42(40)62-3)63(59,60)28-6-10-39(41(17-28)61-2)53-43(55)30-8-4-23(12-34(30)45(53)57)32-14-26(21-48)36(50)16-25(32)20-47/h4-19H,50-51H2,2-3H3.
What are the key properties of 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?
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 has a molecular weight of 850.83 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171043388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).