2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole

C39H23FN4S — CID 140951922

IUPAC2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole
SMILESFC(c1ccc2c3ccccc3n3ccnc3c2c1)c1ccc2c3ccc4c5ccccc5sc4c3n(-c3ccccn3)c2c1
InChIInChI=1S/C39H23FN4S/c40-36(23-12-14-25-26-7-1-3-9-32(26)43-20-19-42-39(43)31(25)21-23)24-13-15-27-29-16-17-30-28-8-2-4-10-34(28)45-38(30)37(29)44(33(27)22-24)35-11-5-6-18-41-35/h1-22,36H
InChIKeyJHOQSZIKSQEZDY-UHFFFAOYSA-N
MW598.71 g/mol
LogP10.56
Rot. Bonds3

About 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole

2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 140951922) has the molecular formula C39H23FN4S and a molecular weight of 598.71 g/mol. Its IUPAC name is 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole
PubChem CID140951922
Molecular FormulaC39H23FN4S
Molecular Weight598.71 g/mol
Exact Mass598.16
IUPAC Name2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole
SMILESFC(c1ccc2c3ccccc3n3ccnc3c2c1)c1ccc2c3ccc4c5ccccc5sc4c3n(-c3ccccn3)c2c1
InChIInChI=1S/C39H23FN4S/c40-36(23-12-14-25-26-7-1-3-9-32(26)43-20-19-42-39(43)31(25)21-23)24-13-15-27-29-16-17-30-28-8-2-4-10-34(28)45-38(30)37(29)44(33(27)22-24)35-11-5-6-18-41-35/h1-22,36H
InChIKeyJHOQSZIKSQEZDY-UHFFFAOYSA-N
XLogP10.56
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-[(8-Fluoro-6-thiophen-3-ylimidazo[1,2-a]pyridin-3-yl)methyl]quinoline
CID 122179433
6-(6-Thiophen-2-ylimidazo[1,2-a]pyrazin-3-yl)quinoline
CID 155544174
6-(6-Thiophen-3-ylimidazo[1,2-a]pyrazin-3-yl)quinoline
CID 155568714
3-[3-(Benzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 86575029
2-[3-(1,10-Phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 59439662
2,3-Bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile
CID 69324012
6-[(8-Fluoro-6-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]quinoline
CID 71666370
2-[3-Benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 88896510
N-(2-fluorophenyl)-N-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 90363919
8-Fluoro-4-[(2-thiophen-3-ylimidazo[4,5-b]pyrazin-3-yl)methyl]quinoline
CID 90884664
12-[9,9-Diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-thia-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 123608329
N-(2-fluorophenyl)-N-[7-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 123641818

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole (CID 140951922) is 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole is FC(c1ccc2c3ccccc3n3ccnc3c2c1)c1ccc2c3ccc4c5ccccc5sc4c3n(-c3ccccn3)c2c1.
What is the InChIKey of 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is JHOQSZIKSQEZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23FN4S/c40-36(23-12-14-25-26-7-1-3-9-32(26)43-20-19-42-39(43)31(25)21-23)24-13-15-27-29-16-17-30-28-8-2-4-10-34(28)45-38(30)37(29)44(33(27)22-24)35-11-5-6-18-41-35/h1-22,36H.
What are the key properties of 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole?
2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 598.71 g/mol, XLogP of 10.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 140951922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).