11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole

C36H17F4NOS — CID 122435450

IUPAC11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole
SMILESFc1cc(F)c(F)c(-c2cccc3c2sc2c(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)cccc23)c1F
InChIInChI=1S/C36H17F4NOS/c37-25-17-26(38)34(40)32(33(25)39)22-11-5-9-20-21-10-6-13-28(36(21)43-35(20)22)41-27-12-3-1-7-18(27)23-16-31-24(15-29(23)41)19-8-2-4-14-30(19)42-31/h1-17H
InChIKeyZZEITIKIZGVIKA-UHFFFAOYSA-N
MW587.60 g/mol
LogP11.27
Rot. Bonds2

About 11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole

11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole (PubChem CID 122435450) has the molecular formula C36H17F4NOS and a molecular weight of 587.60 g/mol. Its IUPAC name is 11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

Compound Name11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole
PubChem CID122435450
Molecular FormulaC36H17F4NOS
Molecular Weight587.60 g/mol
Exact Mass587.10
IUPAC Name11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole
SMILESFc1cc(F)c(F)c(-c2cccc3c2sc2c(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)cccc23)c1F
InChIInChI=1S/C36H17F4NOS/c37-25-17-26(38)34(40)32(33(25)39)22-11-5-9-20-21-10-6-13-28(36(21)43-35(20)22)41-27-12-3-1-7-18(27)23-16-31-24(15-29(23)41)19-8-2-4-14-30(19)42-31/h1-17H
InChIKeyZZEITIKIZGVIKA-UHFFFAOYSA-N
XLogP11.27
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole?
The IUPAC name of 11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole (CID 122435450) is 11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole.
What is the SMILES notation for 11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole?
The canonical SMILES for 11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole is Fc1cc(F)c(F)c(-c2cccc3c2sc2c(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)cccc23)c1F.
What is the InChIKey of 11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole?
The InChIKey is ZZEITIKIZGVIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H17F4NOS/c37-25-17-26(38)34(40)32(33(25)39)22-11-5-9-20-21-10-6-13-28(36(21)43-35(20)22)41-27-12-3-1-7-18(27)23-16-31-24(15-29(23)41)19-8-2-4-14-30(19)42-31/h1-17H.
What are the key properties of 11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole?
11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole has a molecular weight of 587.60 g/mol, XLogP of 11.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 122435450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).