2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C58H36N2O10S2 — CID 87765554

IUPAC2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(-c4cccc(Oc5ccc(S(=O)(=O)c6ccc(-c7ccccc7)cc6)cc5)c4)c(=O)c3cc2c(=O)n1-c1cccc(Oc2ccc(S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)c1
InChIInChI=1S/C58H36N2O10S2/c61-55-51-35-53-54(58(64)60(57(53)63)42-14-8-16-46(34-42)70-44-23-31-50(32-24-44)72(67,68)48-27-19-40(20-28-48)38-11-5-2-6-12-38)36-52(51)56(62)59(55)41-13-7-15-45(33-41)69-43-21-29-49(30-22-43)71(65,66)47-25-17-39(18-26-47)37-9-3-1-4-10-37/h1-36H
InChIKeyHDNJTGUSPXOPHN-UHFFFAOYSA-N
MW985.06 g/mol
LogP10.48
Rot. Bonds12

About 2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 87765554) has the molecular formula C58H36N2O10S2 and a molecular weight of 985.06 g/mol. Its IUPAC name is 2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID87765554
Molecular FormulaC58H36N2O10S2
Molecular Weight985.06 g/mol
Exact Mass984.18
IUPAC Name2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(-c4cccc(Oc5ccc(S(=O)(=O)c6ccc(-c7ccccc7)cc6)cc5)c4)c(=O)c3cc2c(=O)n1-c1cccc(Oc2ccc(S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)c1
InChIInChI=1S/C58H36N2O10S2/c61-55-51-35-53-54(58(64)60(57(53)63)42-14-8-16-46(34-42)70-44-23-31-50(32-24-44)72(67,68)48-27-19-40(20-28-48)38-11-5-2-6-12-38)36-52(51)56(62)59(55)41-13-7-15-45(33-41)69-43-21-29-49(30-22-43)71(65,66)47-25-17-39(18-26-47)37-9-3-1-4-10-37/h1-36H
InChIKeyHDNJTGUSPXOPHN-UHFFFAOYSA-N
XLogP10.48
TPSA164.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.06
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 87765554) is 2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=c1c2cc3c(=O)n(-c4cccc(Oc5ccc(S(=O)(=O)c6ccc(-c7ccccc7)cc6)cc5)c4)c(=O)c3cc2c(=O)n1-c1cccc(Oc2ccc(S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)c1.
What is the InChIKey of 2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is HDNJTGUSPXOPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2O10S2/c61-55-51-35-53-54(58(64)60(57(53)63)42-14-8-16-46(34-42)70-44-23-31-50(32-24-44)72(67,68)48-27-19-40(20-28-48)38-11-5-2-6-12-38)36-52(51)56(62)59(55)41-13-7-15-45(33-41)69-43-21-29-49(30-22-43)71(65,66)47-25-17-39(18-26-47)37-9-3-1-4-10-37/h1-36H.
What are the key properties of 2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 985.06 g/mol, XLogP of 10.48, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3-[4-(4-phenylphenyl)sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 87765554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).