3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole

C54H31FN2S2 — CID 71004845

IUPAC3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole
SMILESFc1cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)ccc1-n1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21
InChIInChI=1S/C54H31FN2S2/c55-45-31-34(56-46-19-5-1-11-37(46)43-29-32(23-26-48(43)56)35-15-9-17-41-39-13-3-7-21-51(39)58-53(35)41)25-28-50(45)57-47-20-6-2-12-38(47)44-30-33(24-27-49(44)57)36-16-10-18-42-40-14-4-8-22-52(40)59-54(36)42/h1-31H
InChIKeyWZTGGVFDVAXQFX-UHFFFAOYSA-N
MW790.99 g/mol
LogP16.09
Rot. Bonds4

About 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole

3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole (PubChem CID 71004845) has the molecular formula C54H31FN2S2 and a molecular weight of 790.99 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole
PubChem CID71004845
Molecular FormulaC54H31FN2S2
Molecular Weight790.99 g/mol
Exact Mass790.19
IUPAC Name3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole
SMILESFc1cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)ccc1-n1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21
InChIInChI=1S/C54H31FN2S2/c55-45-31-34(56-46-19-5-1-11-37(46)43-29-32(23-26-48(43)56)35-15-9-17-41-39-13-3-7-21-51(39)58-53(35)41)25-28-50(45)57-47-20-6-2-12-38(47)44-30-33(24-27-49(44)57)36-16-10-18-42-40-14-4-8-22-52(40)59-54(36)42/h1-31H
InChIKeyWZTGGVFDVAXQFX-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-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole?
The IUPAC name of 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole (CID 71004845) is 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole is Fc1cc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)ccc1-n1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21.
What is the InChIKey of 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole?
The InChIKey is WZTGGVFDVAXQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31FN2S2/c55-45-31-34(56-46-19-5-1-11-37(46)43-29-32(23-26-48(43)56)35-15-9-17-41-39-13-3-7-21-51(39)58-53(35)41)25-28-50(45)57-47-20-6-2-12-38(47)44-30-33(24-27-49(44)57)36-16-10-18-42-40-14-4-8-22-52(40)59-54(36)42/h1-31H.
What are the key properties of 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole?
3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-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-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole is sourced from PubChem (CID 71004845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).