12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole

C54H32N2OS — CID 90225221

IUPAC12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccc6c7ccccc7sc6c4n5-c4ccc(-c5cccc6c5oc5ccccc56)cc4)ccc32)cc1
InChIInChI=1S/C54H32N2OS/c1-2-11-36(12-3-1)55-47-18-7-4-13-39(47)45-31-34(23-29-48(45)55)35-24-30-49-46(32-35)42-27-28-44-41-15-6-9-20-51(41)58-54(44)52(42)56(49)37-25-21-33(22-26-37)38-16-10-17-43-40-14-5-8-19-50(40)57-53(38)43/h1-32H
InChIKeyILCMLQFFYRLSEI-UHFFFAOYSA-N
MW756.93 g/mol
LogP15.48
Rot. Bonds4

About 12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole

12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 90225221) has the molecular formula C54H32N2OS and a molecular weight of 756.93 g/mol. Its IUPAC name is 12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID90225221
Molecular FormulaC54H32N2OS
Molecular Weight756.93 g/mol
Exact Mass756.22
IUPAC Name12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccc6c7ccccc7sc6c4n5-c4ccc(-c5cccc6c5oc5ccccc56)cc4)ccc32)cc1
InChIInChI=1S/C54H32N2OS/c1-2-11-36(12-3-1)55-47-18-7-4-13-39(47)45-31-34(23-29-48(45)55)35-24-30-49-46(32-35)42-27-28-44-41-15-6-9-20-51(41)58-54(44)52(42)56(49)37-25-21-33(22-26-37)38-16-10-17-43-40-14-5-8-19-50(40)57-53(38)43/h1-32H
InChIKeyILCMLQFFYRLSEI-UHFFFAOYSA-N
XLogP15.48
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.93
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole (CID 90225221) is 12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccc6c7ccccc7sc6c4n5-c4ccc(-c5cccc6c5oc5ccccc56)cc4)ccc32)cc1.
What is the InChIKey of 12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is ILCMLQFFYRLSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2OS/c1-2-11-36(12-3-1)55-47-18-7-4-13-39(47)45-31-34(23-29-48(45)55)35-24-30-49-46(32-35)42-27-28-44-41-15-6-9-20-51(41)58-54(44)52(42)56(49)37-25-21-33(22-26-37)38-16-10-17-43-40-14-5-8-19-50(40)57-53(38)43/h1-32H.
What are the key properties of 12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole?
12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 756.93 g/mol, XLogP of 15.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-dibenzofuran-4-ylphenyl)-3-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 90225221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).