1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole

C60H38N2S — CID 129225773

IUPAC1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4cccc(-c5cc(-c6ccc7sc8ccccc8c7c6)cc(-c6cccc7c6c6ccccc6n7-c6ccccc6)c5)c43)cc2)cc1
InChIInChI=1S/C60H38N2S/c1-3-15-39(16-4-1)40-29-32-46(33-30-40)62-54-25-10-7-19-49(54)51-24-13-23-48(60(51)62)44-36-42(41-31-34-58-53(38-41)50-20-9-12-28-57(50)63-58)35-43(37-44)47-22-14-27-56-59(47)52-21-8-11-26-55(52)61(56)45-17-5-2-6-18-45/h1-38H
InChIKeyWCLAPQCQKNHQMU-UHFFFAOYSA-N
MW819.05 g/mol
LogP16.92
Rot. Bonds6

About 1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole

1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole (PubChem CID 129225773) has the molecular formula C60H38N2S and a molecular weight of 819.05 g/mol. Its IUPAC name is 1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole.

Molecular Properties

Compound Name1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole
PubChem CID129225773
Molecular FormulaC60H38N2S
Molecular Weight819.05 g/mol
Exact Mass818.28
IUPAC Name1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4cccc(-c5cc(-c6ccc7sc8ccccc8c7c6)cc(-c6cccc7c6c6ccccc6n7-c6ccccc6)c5)c43)cc2)cc1
InChIInChI=1S/C60H38N2S/c1-3-15-39(16-4-1)40-29-32-46(33-30-40)62-54-25-10-7-19-49(54)51-24-13-23-48(60(51)62)44-36-42(41-31-34-58-53(38-41)50-20-9-12-28-57(50)63-58)35-43(37-44)47-22-14-27-56-59(47)52-21-8-11-26-55(52)61(56)45-17-5-2-6-18-45/h1-38H
InChIKeyWCLAPQCQKNHQMU-UHFFFAOYSA-N
XLogP16.92
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.05
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole?
The IUPAC name of 1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole (CID 129225773) is 1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole.
What is the SMILES notation for 1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole?
The canonical SMILES for 1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole is c1ccc(-c2ccc(-n3c4ccccc4c4cccc(-c5cc(-c6ccc7sc8ccccc8c7c6)cc(-c6cccc7c6c6ccccc6n7-c6ccccc6)c5)c43)cc2)cc1.
What is the InChIKey of 1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole?
The InChIKey is WCLAPQCQKNHQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2S/c1-3-15-39(16-4-1)40-29-32-46(33-30-40)62-54-25-10-7-19-49(54)51-24-13-23-48(60(51)62)44-36-42(41-31-34-58-53(38-41)50-20-9-12-28-57(50)63-58)35-43(37-44)47-22-14-27-56-59(47)52-21-8-11-26-55(52)61(56)45-17-5-2-6-18-45/h1-38H.
What are the key properties of 1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole?
1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole has a molecular weight of 819.05 g/mol, XLogP of 16.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-dibenzothiophen-2-yl-5-(9-phenylcarbazol-4-yl)phenyl]-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 129225773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).