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

C45H27F2NOS — CID 134337714

IUPAC3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole
SMILESCc1cc(F)c2c(c1)c1cc(-c3ccc4oc5ccccc5c4c3)cc(F)c1n2-c1ccc2sc(-c3ccccc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C45H27F2NOS/c1-26-20-34-35-23-30(29-16-18-40-33(22-29)32-14-8-9-15-39(32)49-40)24-38(47)44(35)48(43(34)37(46)21-26)31-17-19-41-36(25-31)42(27-10-4-2-5-11-27)45(50-41)28-12-6-3-7-13-28/h2-25H,1H3
InChIKeyGQBUFACKQXULOA-UHFFFAOYSA-N
MW667.78 g/mol
LogP13.49
Rot. Bonds4

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

3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole (PubChem CID 134337714) has the molecular formula C45H27F2NOS and a molecular weight of 667.78 g/mol. Its IUPAC name is 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole.

Molecular Properties

Compound Name3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole
PubChem CID134337714
Molecular FormulaC45H27F2NOS
Molecular Weight667.78 g/mol
Exact Mass667.18
IUPAC Name3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole
SMILESCc1cc(F)c2c(c1)c1cc(-c3ccc4oc5ccccc5c4c3)cc(F)c1n2-c1ccc2sc(-c3ccccc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C45H27F2NOS/c1-26-20-34-35-23-30(29-16-18-40-33(22-29)32-14-8-9-15-39(32)49-40)24-38(47)44(35)48(43(34)37(46)21-26)31-17-19-41-36(25-31)42(27-10-4-2-5-11-27)45(50-41)28-12-6-3-7-13-28/h2-25H,1H3
InChIKeyGQBUFACKQXULOA-UHFFFAOYSA-N
XLogP13.49
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.78
LogP ≤ 513.49
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-methylcarbazole?
The IUPAC name of 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole (CID 134337714) is 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole.
What is the SMILES notation for 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole?
The canonical SMILES for 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole is Cc1cc(F)c2c(c1)c1cc(-c3ccc4oc5ccccc5c4c3)cc(F)c1n2-c1ccc2sc(-c3ccccc3)c(-c3ccccc3)c2c1.
What is the InChIKey of 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole?
The InChIKey is GQBUFACKQXULOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27F2NOS/c1-26-20-34-35-23-30(29-16-18-40-33(22-29)32-14-8-9-15-39(32)49-40)24-38(47)44(35)48(43(34)37(46)21-26)31-17-19-41-36(25-31)42(27-10-4-2-5-11-27)45(50-41)28-12-6-3-7-13-28/h2-25H,1H3.
What are the key properties of 3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole?
3-dibenzofuran-2-yl-9-(2,3-diphenyl-1-benzothiophen-5-yl)-1,8-difluoro-6-methylcarbazole has a molecular weight of 667.78 g/mol, XLogP of 13.49, 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-methylcarbazole is sourced from PubChem (CID 134337714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).