2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione

C50H29N3O2S — CID 163667942

IUPAC2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C50H29N3O2S/c54-49-38-15-1-2-16-39(38)50(55)53(49)33-11-9-10-32(28-33)51-43-17-6-3-12-35(43)40-26-30(20-23-45(40)51)31-21-24-46-41(27-31)36-13-4-7-18-44(36)52(46)34-22-25-48-42(29-34)37-14-5-8-19-47(37)56-48/h1-29H
InChIKeyJABJHAAVBNNZEP-UHFFFAOYSA-N
MW735.87 g/mol
LogP12.72
Rot. Bonds4

About 2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione

2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione (PubChem CID 163667942) has the molecular formula C50H29N3O2S and a molecular weight of 735.87 g/mol. Its IUPAC name is 2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione
PubChem CID163667942
Molecular FormulaC50H29N3O2S
Molecular Weight735.87 g/mol
Exact Mass735.20
IUPAC Name2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6ccccc6c5c4)ccc32)c1
InChIInChI=1S/C50H29N3O2S/c54-49-38-15-1-2-16-39(38)50(55)53(49)33-11-9-10-32(28-33)51-43-17-6-3-12-35(43)40-26-30(20-23-45(40)51)31-21-24-46-41(27-31)36-13-4-7-18-44(36)52(46)34-22-25-48-42(29-34)37-14-5-8-19-47(37)56-48/h1-29H
InChIKeyJABJHAAVBNNZEP-UHFFFAOYSA-N
XLogP12.72
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.87
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione (CID 163667942) is 2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6ccccc6c5c4)ccc32)c1.
What is the InChIKey of 2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione?
The InChIKey is JABJHAAVBNNZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O2S/c54-49-38-15-1-2-16-39(38)50(55)53(49)33-11-9-10-32(28-33)51-43-17-6-3-12-35(43)40-26-30(20-23-45(40)51)31-21-24-46-41(27-31)36-13-4-7-18-44(36)52(46)34-22-25-48-42(29-34)37-14-5-8-19-47(37)56-48/h1-29H.
What are the key properties of 2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione?
2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione has a molecular weight of 735.87 g/mol, XLogP of 12.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 163667942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).