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

C42H29FN4O — CID 140952394

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

2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole (PubChem CID 140952394) has the molecular formula C42H29FN4O and a molecular weight of 624.72 g/mol. Its IUPAC name is 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole.

Molecular Properties

• Compound Name: 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole
• PubChem CID: 140952394
• Molecular Formula: C42H29FN4O
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.23
• IUPAC Name: 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole
• SMILES: CC1(C)c2ccccc2Oc2c1ccc1c3ccc(C(F)c4ccc5c6ccccc6n6ccnc6c5c4)cc3n(-c3ccccn3)c21
• InChI: InChI=1S/C42H29FN4O/c1-42(2)32-10-4-6-12-36(32)48-40-33(42)19-18-30-29-17-15-26(24-35(29)47(39(30)40)37-13-7-8-20-44-37)38(43)25-14-16-27-28-9-3-5-11-34(28)46-22-21-45-41(46)31(27)23-25/h3-24,38H,1-2H3
• InChIKey: ZXSMIILMQCDAQO-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 44.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	10.62
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 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole?

The IUPAC name of 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole (CID 140952394) is 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole.

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

The canonical SMILES for 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole is CC1(C)c2ccccc2Oc2c1ccc1c3ccc(C(F)c4ccc5c6ccccc6n6ccnc6c5c4)cc3n(-c3ccccn3)c21.

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

The InChIKey is ZXSMIILMQCDAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN4O/c1-42(2)32-10-4-6-12-36(32)48-40-33(42)19-18-30-29-17-15-26(24-35(29)47(39(30)40)37-13-7-8-20-44-37)38(43)25-14-16-27-28-9-3-5-11-34(28)46-22-21-45-41(46)31(27)23-25/h3-24,38H,1-2H3.

What are the key properties of 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole?

2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole has a molecular weight of 624.72 g/mol, XLogP of 10.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole is sourced from PubChem (CID 140952394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).