3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole

C54H31BrN2S2 — CID 122472428

IUPAC3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole
SMILESBrc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C54H31BrN2S2/c55-36-26-34(32-17-21-49-43(28-32)39-9-1-5-13-47(39)56(49)37-19-23-53-45(30-37)41-11-3-7-15-51(41)58-53)25-35(27-36)33-18-22-50-44(29-33)40-10-2-6-14-48(40)57(50)38-20-24-54-46(31-38)42-12-4-8-16-52(42)59-54/h1-31H
InChIKeyRRFCHBJALBCLSZ-UHFFFAOYSA-N
MW851.89 g/mol
LogP16.71
Rot. Bonds4

About 3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole

3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole (PubChem CID 122472428) has the molecular formula C54H31BrN2S2 and a molecular weight of 851.89 g/mol. Its IUPAC name is 3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole.

Molecular Properties

Compound Name3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole
PubChem CID122472428
Molecular FormulaC54H31BrN2S2
Molecular Weight851.89 g/mol
Exact Mass850.11
IUPAC Name3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole
SMILESBrc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C54H31BrN2S2/c55-36-26-34(32-17-21-49-43(28-32)39-9-1-5-13-47(39)56(49)37-19-23-53-45(30-37)41-11-3-7-15-51(41)58-53)25-35(27-36)33-18-22-50-44(29-33)40-10-2-6-14-48(40)57(50)38-20-24-54-46(31-38)42-12-4-8-16-52(42)59-54/h1-31H
InChIKeyRRFCHBJALBCLSZ-UHFFFAOYSA-N
XLogP16.71
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.89
LogP ≤ 516.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole?
The IUPAC name of 3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole (CID 122472428) is 3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole.
What is the SMILES notation for 3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole?
The canonical SMILES for 3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole is Brc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3sc4ccccc4c3c2)c1.
What is the InChIKey of 3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole?
The InChIKey is RRFCHBJALBCLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31BrN2S2/c55-36-26-34(32-17-21-49-43(28-32)39-9-1-5-13-47(39)56(49)37-19-23-53-45(30-37)41-11-3-7-15-51(41)58-53)25-35(27-36)33-18-22-50-44(29-33)40-10-2-6-14-48(40)57(50)38-20-24-54-46(31-38)42-12-4-8-16-52(42)59-54/h1-31H.
What are the key properties of 3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole?
3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole has a molecular weight of 851.89 g/mol, XLogP of 16.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole is sourced from PubChem (CID 122472428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).