7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine

C42H29FN4S — CID 140953776

About 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine

7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine (PubChem CID 140953776) has the molecular formula C42H29FN4S and a molecular weight of 640.79 g/mol. Its IUPAC name is 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine.

Molecular Properties

• Compound Name: 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
• PubChem CID: 140953776
• Molecular Formula: C42H29FN4S
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.21
• IUPAC Name: 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine
• SMILES: CC1(C)c2ccccc2N(c2ccccn2)c2cc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)c3c(sc4ccccc43)c21
• InChI: InChI=1S/C42H29FN4S/c1-42(2)31-13-5-7-15-33(31)47(36-17-9-10-20-44-36)34-24-30(37-28-12-4-8-16-35(28)48-40(37)38(34)42)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: RYXAUJSFRBROPE-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 33.43 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	11.57
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]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?

The IUPAC name of 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine (CID 140953776) is 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine.

What is the SMILES notation for 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?

The canonical SMILES for 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine is CC1(C)c2ccccc2N(c2ccccn2)c2cc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)c3c(sc4ccccc43)c21.

What is the InChIKey of 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?

The InChIKey is RYXAUJSFRBROPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN4S/c1-42(2)31-13-5-7-15-33(31)47(36-17-9-10-20-44-36)34-24-30(37-28-12-4-8-16-35(28)48-40(37)38(34)42)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 7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine?

7-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine has a molecular weight of 640.79 g/mol, XLogP of 11.57, 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]-13,13-dimethyl-5-pyridin-2-yl-[1]benzothiolo[2,3-a]acridine is sourced from PubChem (CID 140953776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).