9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole

C48H28N2S2 — CID 58479608

IUPAC9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)cccc12
InChIInChI=1S/C48H28N2S2/c1-5-17-39-31(11-1)37-27-29(23-25-41(37)49(39)43-19-9-15-35-33-13-3-7-21-45(33)51-47(35)43)30-24-26-42-38(28-30)32-12-2-6-18-40(32)50(42)44-20-10-16-36-34-14-4-8-22-46(34)52-48(36)44/h1-28H
InChIKeyYHBBYNNYKYKXLK-UHFFFAOYSA-N
MW696.90 g/mol
LogP14.28
Rot. Bonds3

About 9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole

9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole (PubChem CID 58479608) has the molecular formula C48H28N2S2 and a molecular weight of 696.90 g/mol. Its IUPAC name is 9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole
PubChem CID58479608
Molecular FormulaC48H28N2S2
Molecular Weight696.90 g/mol
Exact Mass696.17
IUPAC Name9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)cccc12
InChIInChI=1S/C48H28N2S2/c1-5-17-39-31(11-1)37-27-29(23-25-41(37)49(39)43-19-9-15-35-33-13-3-7-21-45(33)51-47(35)43)30-24-26-42-38(28-30)32-12-2-6-18-40(32)50(42)44-20-10-16-36-34-14-4-8-22-46(34)52-48(36)44/h1-28H
InChIKeyYHBBYNNYKYKXLK-UHFFFAOYSA-N
XLogP14.28
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole?
The IUPAC name of 9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole (CID 58479608) is 9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole.
What is the SMILES notation for 9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole?
The canonical SMILES for 9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole is c1ccc2c(c1)sc1c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)cccc12.
What is the InChIKey of 9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole?
The InChIKey is YHBBYNNYKYKXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2S2/c1-5-17-39-31(11-1)37-27-29(23-25-41(37)49(39)43-19-9-15-35-33-13-3-7-21-45(33)51-47(35)43)30-24-26-42-38(28-30)32-12-2-6-18-40(32)50(42)44-20-10-16-36-34-14-4-8-22-46(34)52-48(36)44/h1-28H.
What are the key properties of 9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole?
9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole has a molecular weight of 696.90 g/mol, XLogP of 14.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-4-yl-3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazole is sourced from PubChem (CID 58479608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).