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

C42H29FN4S — CID 140952478

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

11-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-8,8-dimethyl-13-pyridin-2-yl-[1]benzothiolo[2,3-c]acridine (PubChem CID 140952478) has the molecular formula C42H29FN4S and a molecular weight of 640.79 g/mol. Its IUPAC name is 11-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-8,8-dimethyl-13-pyridin-2-yl-[1]benzothiolo[2,3-c]acridine.

Molecular Properties

• Compound Name: 11-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-8,8-dimethyl-13-pyridin-2-yl-[1]benzothiolo[2,3-c]acridine
• PubChem CID: 140952478
• Molecular Formula: C42H29FN4S
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.21
• IUPAC Name: 11-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-8,8-dimethyl-13-pyridin-2-yl-[1]benzothiolo[2,3-c]acridine
• SMILES: CC1(C)c2ccc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)cc2N(c2ccccn2)c2c1ccc1sc3ccccc3c21
• InChI: InChI=1S/C42H29FN4S/c1-42(2)31-17-15-26(39(43)25-14-16-27-28-9-3-5-11-33(28)46-22-21-45-41(46)30(27)23-25)24-34(31)47(37-13-7-8-20-44-37)40-32(42)18-19-36-38(40)29-10-4-6-12-35(29)48-36/h3-24,39H,1-2H3
• InChIKey: ZGGBXIAFUOOOSN-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 11-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-8,8-dimethyl-13-pyridin-2-yl-[1]benzothiolo[2,3-c]acridine?

The IUPAC name of 11-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-8,8-dimethyl-13-pyridin-2-yl-[1]benzothiolo[2,3-c]acridine (CID 140952478) is 11-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-8,8-dimethyl-13-pyridin-2-yl-[1]benzothiolo[2,3-c]acridine.

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

The canonical SMILES for 11-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-8,8-dimethyl-13-pyridin-2-yl-[1]benzothiolo[2,3-c]acridine is CC1(C)c2ccc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)cc2N(c2ccccn2)c2c1ccc1sc3ccccc3c21.

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

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

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

11-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-8,8-dimethyl-13-pyridin-2-yl-[1]benzothiolo[2,3-c]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 11-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-8,8-dimethyl-13-pyridin-2-yl-[1]benzothiolo[2,3-c]acridine is sourced from PubChem (CID 140952478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).