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

C39H23FN4S — CID 140955432

IUPAC10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
SMILESFC(c1ccc2c3ccccc3n3ccnc3c2c1)c1ccc2c3ccc4sc5ccccc5c4c3n(-c3ccccn3)c2c1
InChIInChI=1S/C39H23FN4S/c40-37(23-12-14-25-26-7-1-3-9-31(26)43-20-19-42-39(43)30(25)21-23)24-13-15-27-28-16-17-34-36(29-8-2-4-10-33(29)45-34)38(28)44(32(27)22-24)35-11-5-6-18-41-35/h1-22,37H
InChIKeyCLKOKQRPHFCMHY-UHFFFAOYSA-N
MW598.71 g/mol
LogP10.56
Rot. Bonds3

About 10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole

10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 140955432) has the molecular formula C39H23FN4S and a molecular weight of 598.71 g/mol. Its IUPAC name is 10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
PubChem CID140955432
Molecular FormulaC39H23FN4S
Molecular Weight598.71 g/mol
Exact Mass598.16
IUPAC Name10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
SMILESFC(c1ccc2c3ccccc3n3ccnc3c2c1)c1ccc2c3ccc4sc5ccccc5c4c3n(-c3ccccn3)c2c1
InChIInChI=1S/C39H23FN4S/c40-37(23-12-14-25-26-7-1-3-9-31(26)43-20-19-42-39(43)30(25)21-23)24-13-15-27-28-16-17-34-36(29-8-2-4-10-33(29)45-34)38(28)44(32(27)22-24)35-11-5-6-18-41-35/h1-22,37H
InChIKeyCLKOKQRPHFCMHY-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
2-N-isoquinolin-1-yl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117094252
3-[3-(Benzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 86575029
CID 59358710
CID 59358710
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
1-N,6-N-di(dibenzothiophen-1-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89798904
20-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-16-fluoro-9-thia-15,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 89862285
N-[4-[9-(3-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195053

Frequently Asked Questions

What is the IUPAC name of 10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole (CID 140955432) is 10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole is FC(c1ccc2c3ccccc3n3ccnc3c2c1)c1ccc2c3ccc4sc5ccccc5c4c3n(-c3ccccn3)c2c1.
What is the InChIKey of 10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is CLKOKQRPHFCMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23FN4S/c40-37(23-12-14-25-26-7-1-3-9-31(26)43-20-19-42-39(43)30(25)21-23)24-13-15-27-28-16-17-34-36(29-8-2-4-10-33(29)45-34)38(28)44(32(27)22-24)35-11-5-6-18-41-35/h1-22,37H.
What are the key properties of 10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-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 10-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 140955432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).