3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole

C54H28F4N2S2 — CID 89182348

IUPAC3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole
SMILESFc1c(F)c(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c(F)c(F)c1-n1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21
InChIInChI=1S/C54H28F4N2S2/c55-47-49(57)52(60-42-20-6-2-12-34(42)40-28-30(24-26-44(40)60)32-16-10-18-38-36-14-4-8-22-46(36)62-54(32)38)50(58)48(56)51(47)59-41-19-5-1-11-33(41)39-27-29(23-25-43(39)59)31-15-9-17-37-35-13-3-7-21-45(35)61-53(31)37/h1-28H
InChIKeyZCCYRQRIRBIUBK-UHFFFAOYSA-N
MW844.96 g/mol
LogP16.51
Rot. Bonds4

About 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole

3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole (PubChem CID 89182348) has the molecular formula C54H28F4N2S2 and a molecular weight of 844.96 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole
PubChem CID89182348
Molecular FormulaC54H28F4N2S2
Molecular Weight844.96 g/mol
Exact Mass844.16
IUPAC Name3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole
SMILESFc1c(F)c(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c(F)c(F)c1-n1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21
InChIInChI=1S/C54H28F4N2S2/c55-47-49(57)52(60-42-20-6-2-12-34(42)40-28-30(24-26-44(40)60)32-16-10-18-38-36-14-4-8-22-46(36)62-54(32)38)50(58)48(56)51(47)59-41-19-5-1-11-33(41)39-27-29(23-25-43(39)59)31-15-9-17-37-35-13-3-7-21-45(35)61-53(31)37/h1-28H
InChIKeyZCCYRQRIRBIUBK-UHFFFAOYSA-N
XLogP16.51
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.96
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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)-2,3,5,6-tetrafluorophenyl]carbazole?
The IUPAC name of 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole (CID 89182348) is 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole is Fc1c(F)c(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c(F)c(F)c1-n1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21.
What is the InChIKey of 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole?
The InChIKey is ZCCYRQRIRBIUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28F4N2S2/c55-47-49(57)52(60-42-20-6-2-12-34(42)40-28-30(24-26-44(40)60)32-16-10-18-38-36-14-4-8-22-46(36)62-54(32)38)50(58)48(56)51(47)59-41-19-5-1-11-33(41)39-27-29(23-25-43(39)59)31-15-9-17-37-35-13-3-7-21-45(35)61-53(31)37/h1-28H.
What are the key properties of 3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole?
3-dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,3,5,6-tetrafluorophenyl]carbazole has a molecular weight of 844.96 g/mol, XLogP of 16.51, 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)-2,3,5,6-tetrafluorophenyl]carbazole is sourced from PubChem (CID 89182348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).