9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole

C35H22FN3S — CID 140954237

IUPAC9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole
SMILESFC(c1cccc(-c2ccccn2)c1)c1ccc2c3cc4sc5ccccc5c4cc3n(-c3ccccn3)c2c1
InChIInChI=1S/C35H22FN3S/c36-35(23-9-7-8-22(18-23)29-11-3-5-16-37-29)24-14-15-25-27-21-33-28(26-10-1-2-12-32(26)40-33)20-31(27)39(30(25)19-24)34-13-4-6-17-38-34/h1-21,35H
InChIKeySBMNUPSLLLUROU-UHFFFAOYSA-N
MW535.65 g/mol
LogP9.67
Rot. Bonds4

About 9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole

9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole (PubChem CID 140954237) has the molecular formula C35H22FN3S and a molecular weight of 535.65 g/mol. Its IUPAC name is 9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole
PubChem CID140954237
Molecular FormulaC35H22FN3S
Molecular Weight535.65 g/mol
Exact Mass535.15
IUPAC Name9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole
SMILESFC(c1cccc(-c2ccccn2)c1)c1ccc2c3cc4sc5ccccc5c4cc3n(-c3ccccn3)c2c1
InChIInChI=1S/C35H22FN3S/c36-35(23-9-7-8-22(18-23)29-11-3-5-16-37-29)24-14-15-25-27-21-33-28(26-10-1-2-12-32(26)40-33)20-31(27)39(30(25)19-24)34-13-4-6-17-38-34/h1-21,35H
InChIKeySBMNUPSLLLUROU-UHFFFAOYSA-N
XLogP9.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole (CID 140954237) is 9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole is FC(c1cccc(-c2ccccn2)c1)c1ccc2c3cc4sc5ccccc5c4cc3n(-c3ccccn3)c2c1.
What is the InChIKey of 9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is SBMNUPSLLLUROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22FN3S/c36-35(23-9-7-8-22(18-23)29-11-3-5-16-37-29)24-14-15-25-27-21-33-28(26-10-1-2-12-32(26)40-33)20-31(27)39(30(25)19-24)34-13-4-6-17-38-34/h1-21,35H.
What are the key properties of 9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole?
9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 535.65 g/mol, XLogP of 9.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[fluoro-(3-pyridin-2-ylphenyl)methyl]-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 140954237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).