3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole

C45H24F5NOS — CID 134343628

IUPAC3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole
SMILESFc1cc(-c2ccc3oc4ccccc4c3c2)cc2c3cc(C(F)(F)F)cc(F)c3n(-c3ccc4sc(-c5ccccc5)c(-c5ccccc5)c4c3)c12
InChIInChI=1S/C45H24F5NOS/c46-36-21-28(27-15-17-39-32(19-27)31-13-7-8-14-38(31)52-39)20-33-34-22-29(45(48,49)50)23-37(47)43(34)51(42(33)36)30-16-18-40-35(24-30)41(25-9-3-1-4-10-25)44(53-40)26-11-5-2-6-12-26/h1-24H
InChIKeyZXYXJMVOKMMOHY-UHFFFAOYSA-N
MW721.75 g/mol
LogP14.20
Rot. Bonds4

About 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole

3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole (PubChem CID 134343628) has the molecular formula C45H24F5NOS and a molecular weight of 721.75 g/mol. Its IUPAC name is 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole.

Molecular Properties

Compound Name3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole
PubChem CID134343628
Molecular FormulaC45H24F5NOS
Molecular Weight721.75 g/mol
Exact Mass721.15
IUPAC Name3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole
SMILESFc1cc(-c2ccc3oc4ccccc4c3c2)cc2c3cc(C(F)(F)F)cc(F)c3n(-c3ccc4sc(-c5ccccc5)c(-c5ccccc5)c4c3)c12
InChIInChI=1S/C45H24F5NOS/c46-36-21-28(27-15-17-39-32(19-27)31-13-7-8-14-38(31)52-39)20-33-34-22-29(45(48,49)50)23-37(47)43(34)51(42(33)36)30-16-18-40-35(24-30)41(25-9-3-1-4-10-25)44(53-40)26-11-5-2-6-12-26/h1-24H
InChIKeyZXYXJMVOKMMOHY-UHFFFAOYSA-N
XLogP14.20
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.75
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole?
The IUPAC name of 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole (CID 134343628) is 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole.
What is the SMILES notation for 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole?
The canonical SMILES for 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole is Fc1cc(-c2ccc3oc4ccccc4c3c2)cc2c3cc(C(F)(F)F)cc(F)c3n(-c3ccc4sc(-c5ccccc5)c(-c5ccccc5)c4c3)c12.
What is the InChIKey of 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole?
The InChIKey is ZXYXJMVOKMMOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24F5NOS/c46-36-21-28(27-15-17-39-32(19-27)31-13-7-8-14-38(31)52-39)20-33-34-22-29(45(48,49)50)23-37(47)43(34)51(42(33)36)30-16-18-40-35(24-30)41(25-9-3-1-4-10-25)44(53-40)26-11-5-2-6-12-26/h1-24H.
What are the key properties of 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole?
3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole has a molecular weight of 721.75 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-(trifluoromethyl)carbazole is sourced from PubChem (CID 134343628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).