7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole

C39H23FN4S — CID 140954675

About 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole

7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 140954675) has the molecular formula C39H23FN4S and a molecular weight of 598.71 g/mol. Its IUPAC name is 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 140954675
• Molecular Formula: C39H23FN4S
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.16
• IUPAC Name: 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole
• SMILES: FC(c1ccc2c3ccccc3n3ccnc3c2c1)c1cc2c(c3ccccc3n2-c2ccccn2)c2sc3ccccc3c12
• InChI: InChI=1S/C39H23FN4S/c40-37(23-16-17-24-25-9-1-4-12-30(25)43-20-19-42-39(43)28(24)21-23)29-22-32-36(38-35(29)27-11-3-6-14-33(27)45-38)26-10-2-5-13-31(26)44(32)34-15-7-8-18-41-34/h1-22,37H
• InChIKey: DCWXZWWODOSWSU-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 35.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole (CID 140954675) is 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole is FC(c1ccc2c3ccccc3n3ccnc3c2c1)c1cc2c(c3ccccc3n2-c2ccccn2)c2sc3ccccc3c12.

What is the InChIKey of 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is DCWXZWWODOSWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23FN4S/c40-37(23-16-17-24-25-9-1-4-12-30(25)43-20-19-42-39(43)28(24)21-23)29-22-32-36(38-35(29)27-11-3-6-14-33(27)45-38)26-10-2-5-13-31(26)44(32)34-15-7-8-18-41-34/h1-22,37H.

What are the key properties of 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole?

7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]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 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 140954675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).