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

C54H31FN2S2 — CID 71004829

IUPAC3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-fluorophenyl]carbazole
SMILESFc1cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c1
InChIInChI=1S/C54H31FN2S2/c55-34-29-35(56-47-19-5-1-11-39(47)45-27-32(23-25-49(45)56)37-15-9-17-43-41-13-3-7-21-51(41)58-53(37)43)31-36(30-34)57-48-20-6-2-12-40(48)46-28-33(24-26-50(46)57)38-16-10-18-44-42-14-4-8-22-52(42)59-54(38)44/h1-31H
InChIKeyYGRULVFKEMPFGR-UHFFFAOYSA-N
MW790.99 g/mol
LogP16.09
Rot. Bonds4

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

3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-fluorophenyl]carbazole (PubChem CID 71004829) has the molecular formula C54H31FN2S2 and a molecular weight of 790.99 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-fluorophenyl]carbazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-fluorophenyl]carbazole
PubChem CID71004829
Molecular FormulaC54H31FN2S2
Molecular Weight790.99 g/mol
Exact Mass790.19
IUPAC Name3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-fluorophenyl]carbazole
SMILESFc1cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c1
InChIInChI=1S/C54H31FN2S2/c55-34-29-35(56-47-19-5-1-11-39(47)45-27-32(23-25-49(45)56)37-15-9-17-43-41-13-3-7-21-51(41)58-53(37)43)31-36(30-34)57-48-20-6-2-12-40(48)46-28-33(24-26-50(46)57)38-16-10-18-44-42-14-4-8-22-52(42)59-54(38)44/h1-31H
InChIKeyYGRULVFKEMPFGR-UHFFFAOYSA-N
XLogP16.09
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.99
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-fluorophenyl]carbazole?
The IUPAC name of 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-fluorophenyl]carbazole (CID 71004829) is 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-fluorophenyl]carbazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-fluorophenyl]carbazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-fluorophenyl]carbazole is Fc1cc(-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-fluorophenyl]carbazole?
The InChIKey is YGRULVFKEMPFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31FN2S2/c55-34-29-35(56-47-19-5-1-11-39(47)45-27-32(23-25-49(45)56)37-15-9-17-43-41-13-3-7-21-51(41)58-53(37)43)31-36(30-34)57-48-20-6-2-12-40(48)46-28-33(24-26-50(46)57)38-16-10-18-44-42-14-4-8-22-52(42)59-54(38)44/h1-31H.
What are the key properties of 3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-fluorophenyl]carbazole?
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-fluorophenyl]carbazole has a molecular weight of 790.99 g/mol, XLogP of 16.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-fluorophenyl]carbazole is sourced from PubChem (CID 71004829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).