9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile

C32H15F2N3OS — CID 134343591

IUPAC9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile
SMILESN#Cc1cc(F)c2c(c1)c1cc(-c3ccc4oc5ccccc5c4c3)cc(F)c1n2-c1ccc2scnc2c1
InChIInChI=1S/C32H15F2N3OS/c33-25-10-17(15-35)9-23-24-12-19(18-5-7-29-22(11-18)21-3-1-2-4-28(21)38-29)13-26(34)32(24)37(31(23)25)20-6-8-30-27(14-20)36-16-39-30/h1-14,16H
InChIKeyGWACPXPFHNLQMX-UHFFFAOYSA-N
MW527.56 g/mol
LogP9.11
Rot. Bonds2

About 9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile

9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile (PubChem CID 134343591) has the molecular formula C32H15F2N3OS and a molecular weight of 527.56 g/mol. Its IUPAC name is 9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile
PubChem CID134343591
Molecular FormulaC32H15F2N3OS
Molecular Weight527.56 g/mol
Exact Mass527.09
IUPAC Name9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile
SMILESN#Cc1cc(F)c2c(c1)c1cc(-c3ccc4oc5ccccc5c4c3)cc(F)c1n2-c1ccc2scnc2c1
InChIInChI=1S/C32H15F2N3OS/c33-25-10-17(15-35)9-23-24-12-19(18-5-7-29-22(11-18)21-3-1-2-4-28(21)38-29)13-26(34)32(24)37(31(23)25)20-6-8-30-27(14-20)36-16-39-30/h1-14,16H
InChIKeyGWACPXPFHNLQMX-UHFFFAOYSA-N
XLogP9.11
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile?
The IUPAC name of 9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile (CID 134343591) is 9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile.
What is the SMILES notation for 9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile?
The canonical SMILES for 9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile is N#Cc1cc(F)c2c(c1)c1cc(-c3ccc4oc5ccccc5c4c3)cc(F)c1n2-c1ccc2scnc2c1.
What is the InChIKey of 9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile?
The InChIKey is GWACPXPFHNLQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H15F2N3OS/c33-25-10-17(15-35)9-23-24-12-19(18-5-7-29-22(11-18)21-3-1-2-4-28(21)38-29)13-26(34)32(24)37(31(23)25)20-6-8-30-27(14-20)36-16-39-30/h1-14,16H.
What are the key properties of 9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile?
9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile has a molecular weight of 527.56 g/mol, XLogP of 9.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzothiazol-5-yl)-6-dibenzofuran-2-yl-1,8-difluorocarbazole-3-carbonitrile is sourced from PubChem (CID 134343591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).