2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole

C35H22FN3S — CID 140955442

IUPAC2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole
SMILESFC(c1cccc(-c2ccccn2)c1)c1ccc2c3ccc4c5ccccc5sc4c3n(-c3ccccn3)c2c1
InChIInChI=1S/C35H22FN3S/c36-33(23-9-7-8-22(20-23)29-11-3-5-18-37-29)24-14-15-25-27-16-17-28-26-10-1-2-12-31(26)40-35(28)34(27)39(30(25)21-24)32-13-4-6-19-38-32/h1-21,33H
InChIKeyUDPZTIDDNKEPKY-UHFFFAOYSA-N
MW535.65 g/mol
LogP9.67
Rot. Bonds4

About 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole

2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 140955442) has the molecular formula C35H22FN3S and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole
PubChem CID140955442
Molecular FormulaC35H22FN3S
Molecular Weight535.65 g/mol
Exact Mass535.15
IUPAC Name2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole
SMILESFC(c1cccc(-c2ccccn2)c1)c1ccc2c3ccc4c5ccccc5sc4c3n(-c3ccccn3)c2c1
InChIInChI=1S/C35H22FN3S/c36-33(23-9-7-8-22(20-23)29-11-3-5-18-37-29)24-14-15-25-27-16-17-28-26-10-1-2-12-31(26)40-35(28)34(27)39(30(25)21-24)32-13-4-6-19-38-32/h1-21,33H
InChIKeyUDPZTIDDNKEPKY-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 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole (CID 140955442) is 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole is FC(c1cccc(-c2ccccn2)c1)c1ccc2c3ccc4c5ccccc5sc4c3n(-c3ccccn3)c2c1.
What is the InChIKey of 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is UDPZTIDDNKEPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22FN3S/c36-33(23-9-7-8-22(20-23)29-11-3-5-18-37-29)24-14-15-25-27-16-17-28-26-10-1-2-12-31(26)40-35(28)34(27)39(30(25)21-24)32-13-4-6-19-38-32/h1-21,33H.
What are the key properties of 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole?
2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]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 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 140955442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).