3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole

C52H35N5S — CID 134223193

IUPAC3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole
SMILESCN1C(c2ccccc2)=NC(c2ccccc2)=NC1n1c2ccccc2c2cc(-c3ccc4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4c3)ccc21
InChIInChI=1S/C52H35N5S/c1-55-51(34-16-6-3-7-17-34)53-50(33-14-4-2-5-15-33)54-52(55)57-45-22-12-9-19-39(45)42-30-35(25-28-46(42)57)36-24-27-40-38-18-8-11-21-44(38)56(47(40)31-36)37-26-29-49-43(32-37)41-20-10-13-23-48(41)58-49/h2-32,52H,1H3
InChIKeyOXVDQVAJVFMSHJ-UHFFFAOYSA-N
MW761.95 g/mol
LogP13.22
Rot. Bonds5

About 3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole

3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole (PubChem CID 134223193) has the molecular formula C52H35N5S and a molecular weight of 761.95 g/mol. Its IUPAC name is 3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole.

Molecular Properties

Compound Name3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole
PubChem CID134223193
Molecular FormulaC52H35N5S
Molecular Weight761.95 g/mol
Exact Mass761.26
IUPAC Name3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole
SMILESCN1C(c2ccccc2)=NC(c2ccccc2)=NC1n1c2ccccc2c2cc(-c3ccc4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4c3)ccc21
InChIInChI=1S/C52H35N5S/c1-55-51(34-16-6-3-7-17-34)53-50(33-14-4-2-5-15-33)54-52(55)57-45-22-12-9-19-39(45)42-30-35(25-28-46(42)57)36-24-27-40-38-18-8-11-21-44(38)56(47(40)31-36)37-26-29-49-43(32-37)41-20-10-13-23-48(41)58-49/h2-32,52H,1H3
InChIKeyOXVDQVAJVFMSHJ-UHFFFAOYSA-N
XLogP13.22
TPSA37.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.95
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole?
The IUPAC name of 3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole (CID 134223193) is 3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole.
What is the SMILES notation for 3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole?
The canonical SMILES for 3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole is CN1C(c2ccccc2)=NC(c2ccccc2)=NC1n1c2ccccc2c2cc(-c3ccc4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4c3)ccc21.
What is the InChIKey of 3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole?
The InChIKey is OXVDQVAJVFMSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N5S/c1-55-51(34-16-6-3-7-17-34)53-50(33-14-4-2-5-15-33)54-52(55)57-45-22-12-9-19-39(45)42-30-35(25-28-46(42)57)36-24-27-40-38-18-8-11-21-44(38)56(47(40)31-36)37-26-29-49-43(32-37)41-20-10-13-23-48(41)58-49/h2-32,52H,1H3.
What are the key properties of 3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole?
3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole has a molecular weight of 761.95 g/mol, XLogP of 13.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)carbazole is sourced from PubChem (CID 134223193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).