3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole

C55H31F3N2OS2 — CID 71009774

IUPAC3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole
SMILESFC(F)(F)Oc1cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c1
InChIInChI=1S/C55H31F3N2OS2/c56-55(57,58)61-36-30-34(59-47-19-5-1-11-39(47)45-27-32(23-25-49(45)59)37-15-9-17-43-41-13-3-7-21-51(41)62-53(37)43)29-35(31-36)60-48-20-6-2-12-40(48)46-28-33(24-26-50(46)60)38-16-10-18-44-42-14-4-8-22-52(42)63-54(38)44/h1-31H
InChIKeyKRBHOENSKFYIPF-UHFFFAOYSA-N
MW856.99 g/mol
LogP16.85
Rot. Bonds5

About 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole

3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole (PubChem CID 71009774) has the molecular formula C55H31F3N2OS2 and a molecular weight of 856.99 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole
PubChem CID71009774
Molecular FormulaC55H31F3N2OS2
Molecular Weight856.99 g/mol
Exact Mass856.18
IUPAC Name3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole
SMILESFC(F)(F)Oc1cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c1
InChIInChI=1S/C55H31F3N2OS2/c56-55(57,58)61-36-30-34(59-47-19-5-1-11-39(47)45-27-32(23-25-49(45)59)37-15-9-17-43-41-13-3-7-21-51(41)62-53(37)43)29-35(31-36)60-48-20-6-2-12-40(48)46-28-33(24-26-50(46)60)38-16-10-18-44-42-14-4-8-22-52(42)63-54(38)44/h1-31H
InChIKeyKRBHOENSKFYIPF-UHFFFAOYSA-N
XLogP16.85
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.99
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole?
The IUPAC name of 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole (CID 71009774) is 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole is FC(F)(F)Oc1cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c1.
What is the InChIKey of 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole?
The InChIKey is KRBHOENSKFYIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31F3N2OS2/c56-55(57,58)61-36-30-34(59-47-19-5-1-11-39(47)45-27-32(23-25-49(45)59)37-15-9-17-43-41-13-3-7-21-51(41)62-53(37)43)29-35(31-36)60-48-20-6-2-12-40(48)46-28-33(24-26-50(46)60)38-16-10-18-44-42-14-4-8-22-52(42)63-54(38)44/h1-31H.
What are the key properties of 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole?
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole has a molecular weight of 856.99 g/mol, XLogP of 16.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-(trifluoromethoxy)phenyl]carbazole is sourced from PubChem (CID 71009774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).