6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole

C42H29FN4S — CID 140954677

About 6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole

6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole (PubChem CID 140954677) has the molecular formula C42H29FN4S and a molecular weight of 640.79 g/mol. Its IUPAC name is 6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole.

Molecular Properties

• Compound Name: 6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole
• PubChem CID: 140954677
• Molecular Formula: C42H29FN4S
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.21
• IUPAC Name: 6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole
• SMILES: CC1(C)c2ccccc2Sc2c(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)cc3c(c21)c1ccccc1n3-c1ccccn1
• InChI: InChI=1S/C42H29FN4S/c1-42(2)31-13-5-8-16-35(31)48-40-30(24-34-37(38(40)42)28-12-4-7-15-33(28)47(34)36-17-9-10-20-44-36)39(43)25-18-19-26-27-11-3-6-14-32(27)46-22-21-45-41(46)29(26)23-25/h3-24,39H,1-2H3
• InChIKey: QLCQTAGIWAJSPV-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 35.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	10.98
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 6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole?

The IUPAC name of 6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole (CID 140954677) is 6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole.

What is the SMILES notation for 6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole?

The canonical SMILES for 6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole is CC1(C)c2ccccc2Sc2c(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)cc3c(c21)c1ccccc1n3-c1ccccn1.

What is the InChIKey of 6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole?

The InChIKey is QLCQTAGIWAJSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN4S/c1-42(2)31-13-5-8-16-35(31)48-40-30(24-34-37(38(40)42)28-12-4-7-15-33(28)47(34)36-17-9-10-20-44-36)39(43)25-18-19-26-27-11-3-6-14-32(27)46-22-21-45-41(46)29(26)23-25/h3-24,39H,1-2H3.

What are the key properties of 6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole?

6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole has a molecular weight of 640.79 g/mol, XLogP of 10.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-8-pyridin-2-ylthiochromeno[2,3-c]carbazole is sourced from PubChem (CID 140954677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).