3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole

C54H30F2N2S2 — CID 71004821

IUPAC3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole
SMILESFc1cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c(F)cc1-n1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21
InChIInChI=1S/C54H30F2N2S2/c55-43-30-50(58-46-20-6-2-12-36(46)42-28-32(24-26-48(42)58)34-16-10-18-40-38-14-4-8-22-52(38)60-54(34)40)44(56)29-49(43)57-45-19-5-1-11-35(45)41-27-31(23-25-47(41)57)33-15-9-17-39-37-13-3-7-21-51(37)59-53(33)39/h1-30H
InChIKeyMYYFOCRFGXLMRY-UHFFFAOYSA-N
MW808.98 g/mol
LogP16.23
Rot. Bonds4

About 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole

3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole (PubChem CID 71004821) has the molecular formula C54H30F2N2S2 and a molecular weight of 808.98 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole
PubChem CID71004821
Molecular FormulaC54H30F2N2S2
Molecular Weight808.98 g/mol
Exact Mass808.18
IUPAC Name3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole
SMILESFc1cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c(F)cc1-n1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21
InChIInChI=1S/C54H30F2N2S2/c55-43-30-50(58-46-20-6-2-12-36(46)42-28-32(24-26-48(42)58)34-16-10-18-40-38-14-4-8-22-52(38)60-54(34)40)44(56)29-49(43)57-45-19-5-1-11-35(45)41-27-31(23-25-47(41)57)33-15-9-17-39-37-13-3-7-21-51(37)59-53(33)39/h1-30H
InChIKeyMYYFOCRFGXLMRY-UHFFFAOYSA-N
XLogP16.23
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.98
LogP ≤ 516.23
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-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole?
The IUPAC name of 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole (CID 71004821) is 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole is Fc1cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c(F)cc1-n1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21.
What is the InChIKey of 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole?
The InChIKey is MYYFOCRFGXLMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30F2N2S2/c55-43-30-50(58-46-20-6-2-12-36(46)42-28-32(24-26-48(42)58)34-16-10-18-40-38-14-4-8-22-52(38)60-54(34)40)44(56)29-49(43)57-45-19-5-1-11-35(45)41-27-31(23-25-47(41)57)33-15-9-17-39-37-13-3-7-21-51(37)59-53(33)39/h1-30H.
What are the key properties of 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole?
3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole has a molecular weight of 808.98 g/mol, XLogP of 16.23, 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-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole is sourced from PubChem (CID 71004821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).