2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole

C54H33BrN2S — CID 118289216

IUPAC2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
SMILESBrc1cccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4c(c3)sc3ccccc34)cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)c1
InChIInChI=1S/C54H33BrN2S/c55-40-12-10-11-34(30-40)37-27-38(29-39(28-37)36-21-24-45-43-15-4-7-18-49(43)56(52(45)32-36)41-13-2-1-3-14-41)35-22-26-51-48(31-35)44-16-5-8-19-50(44)57(51)42-23-25-47-46-17-6-9-20-53(46)58-54(47)33-42/h1-33H
InChIKeyMUCNUEOBXGGSLO-UHFFFAOYSA-N
MW821.84 g/mol
LogP16.01
Rot. Bonds5

About 2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole

2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole (PubChem CID 118289216) has the molecular formula C54H33BrN2S and a molecular weight of 821.84 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
PubChem CID118289216
Molecular FormulaC54H33BrN2S
Molecular Weight821.84 g/mol
Exact Mass820.15
IUPAC Name2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
SMILESBrc1cccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4c(c3)sc3ccccc34)cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)c1
InChIInChI=1S/C54H33BrN2S/c55-40-12-10-11-34(30-40)37-27-38(29-39(28-37)36-21-24-45-43-15-4-7-18-49(43)56(52(45)32-36)41-13-2-1-3-14-41)35-22-26-51-48(31-35)44-16-5-8-19-50(44)57(51)42-23-25-47-46-17-6-9-20-53(46)58-54(47)33-42/h1-33H
InChIKeyMUCNUEOBXGGSLO-UHFFFAOYSA-N
XLogP16.01
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.84
LogP ≤ 516.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole?
The IUPAC name of 2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole (CID 118289216) is 2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole.
What is the SMILES notation for 2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole?
The canonical SMILES for 2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole is Brc1cccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4c(c3)sc3ccccc34)cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)c1.
What is the InChIKey of 2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole?
The InChIKey is MUCNUEOBXGGSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33BrN2S/c55-40-12-10-11-34(30-40)37-27-38(29-39(28-37)36-21-24-45-43-15-4-7-18-49(43)56(52(45)32-36)41-13-2-1-3-14-41)35-22-26-51-48(31-35)44-16-5-8-19-50(44)57(51)42-23-25-47-46-17-6-9-20-53(46)58-54(47)33-42/h1-33H.
What are the key properties of 2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole?
2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole has a molecular weight of 821.84 g/mol, XLogP of 16.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 118289216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).