3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole

C52H31BrN2S — CID 122472222

IUPAC3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole
SMILESBrc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)sc2ccccc23)cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc3ccccc23)c1
InChIInChI=1S/C52H31BrN2S/c53-37-27-35(26-36(28-37)34-21-25-50-45(30-34)41-14-4-7-17-48(41)55(50)46-18-9-11-32-10-1-2-12-39(32)46)33-20-24-49-44(29-33)40-13-3-6-16-47(40)54(49)38-22-23-43-42-15-5-8-19-51(42)56-52(43)31-38/h1-31H
InChIKeyVJBDRWAUPQQZBL-UHFFFAOYSA-N
MW795.81 g/mol
LogP15.50
Rot. Bonds4

About 3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole

3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole (PubChem CID 122472222) has the molecular formula C52H31BrN2S and a molecular weight of 795.81 g/mol. Its IUPAC name is 3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole.

Molecular Properties

Compound Name3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole
PubChem CID122472222
Molecular FormulaC52H31BrN2S
Molecular Weight795.81 g/mol
Exact Mass794.14
IUPAC Name3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole
SMILESBrc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)sc2ccccc23)cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc3ccccc23)c1
InChIInChI=1S/C52H31BrN2S/c53-37-27-35(26-36(28-37)34-21-25-50-45(30-34)41-14-4-7-17-48(41)55(50)46-18-9-11-32-10-1-2-12-39(32)46)33-20-24-49-44(29-33)40-13-3-6-16-47(40)54(49)38-22-23-43-42-15-5-8-19-51(42)56-52(43)31-38/h1-31H
InChIKeyVJBDRWAUPQQZBL-UHFFFAOYSA-N
XLogP15.50
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.81
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole?
The IUPAC name of 3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole (CID 122472222) is 3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole.
What is the SMILES notation for 3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole?
The canonical SMILES for 3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole is Brc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)sc2ccccc23)cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc3ccccc23)c1.
What is the InChIKey of 3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole?
The InChIKey is VJBDRWAUPQQZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31BrN2S/c53-37-27-35(26-36(28-37)34-21-25-50-45(30-34)41-14-4-7-17-48(41)55(50)46-18-9-11-32-10-1-2-12-39(32)46)33-20-24-49-44(29-33)40-13-3-6-16-47(40)54(49)38-22-23-43-42-15-5-8-19-51(42)56-52(43)31-38/h1-31H.
What are the key properties of 3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole?
3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole has a molecular weight of 795.81 g/mol, XLogP of 15.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole is sourced from PubChem (CID 122472222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).