9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

C39H23FN4S — CID 140952045

IUPAC9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESFC(c1cccc(-n2c3ccccc3c3c4c(cnc32)sc2ccccc24)c1)c1ccc2c3ccccc3n3ccnc3c2c1
InChIInChI=1S/C39H23FN4S/c40-37(24-16-17-26-27-10-1-4-13-31(27)43-19-18-41-38(43)30(26)21-24)23-8-7-9-25(20-23)44-32-14-5-2-11-28(32)36-35-29-12-3-6-15-33(29)45-34(35)22-42-39(36)44/h1-22,37H
InChIKeyNDFHPIZUQVXGFS-UHFFFAOYSA-N
MW598.71 g/mol
LogP10.56
Rot. Bonds3

About 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 140952045) has the molecular formula C39H23FN4S and a molecular weight of 598.71 g/mol. Its IUPAC name is 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
PubChem CID140952045
Molecular FormulaC39H23FN4S
Molecular Weight598.71 g/mol
Exact Mass598.16
IUPAC Name9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESFC(c1cccc(-n2c3ccccc3c3c4c(cnc32)sc2ccccc24)c1)c1ccc2c3ccccc3n3ccnc3c2c1
InChIInChI=1S/C39H23FN4S/c40-37(24-16-17-26-27-10-1-4-13-31(27)43-19-18-41-38(43)30(26)21-24)23-8-7-9-25(20-23)44-32-14-5-2-11-28(32)36-35-29-12-3-6-15-33(29)45-34(35)22-42-39(36)44/h1-22,37H
InChIKeyNDFHPIZUQVXGFS-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

10-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-phenyl-8,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 140952311
7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole
CID 140954675
20-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-9-oxa-18,20-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 140954187
3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 140955929
imidazo[1,2-f]phenanthridin-11-yl-diphenyl-[3-(14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)phenyl]silane
CID 140955944
9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 140952794
3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-12-phenyl-5-pyridin-2-ylindolo[3,2-c]carbazole
CID 140951548
21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-diphenyl-3-thia-19,21-diaza-14-silapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene
CID 140955968
31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene
CID 140956564
imidazo[1,2-f]phenanthridin-11-yl-diphenyl-[3-(20-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-10-yl)phenyl]silane
CID 140952139
9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene
CID 162487003
9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 140955746

Frequently Asked Questions

What is the IUPAC name of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The IUPAC name of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (CID 140952045) is 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.
What is the SMILES notation for 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The canonical SMILES for 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is FC(c1cccc(-n2c3ccccc3c3c4c(cnc32)sc2ccccc24)c1)c1ccc2c3ccccc3n3ccnc3c2c1.
What is the InChIKey of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The InChIKey is NDFHPIZUQVXGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23FN4S/c40-37(24-16-17-26-27-10-1-4-13-31(27)43-19-18-41-38(43)30(26)21-24)23-8-7-9-25(20-23)44-32-14-5-2-11-28(32)36-35-29-12-3-6-15-33(29)45-34(35)22-42-39(36)44/h1-22,37H.
What are the key properties of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene 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 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 140952045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).