12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole

C47H32N4OS — CID 140952983

About 12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole

12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole (PubChem CID 140952983) has the molecular formula C47H32N4OS and a molecular weight of 700.87 g/mol. Its IUPAC name is 12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 140952983
• Molecular Formula: C47H32N4OS
• Molecular Weight: 700.87 g/mol
• Exact Mass: 700.23
• IUPAC Name: 12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole
• SMILES: Cc1cc(C)c(-c2cnc3c4cc(Oc5ccc6c7ccc8sc9ccccc9c8c7n(-c7ccccn7)c6c5)ccc4c4ccccc4n23)c(C)c1
• InChI: InChI=1S/C47H32N4OS/c1-27-22-28(2)44(29(3)23-27)40-26-49-47-37-24-30(15-17-32(37)33-10-4-6-12-38(33)50(40)47)52-31-16-18-34-35-19-20-42-45(36-11-5-7-13-41(36)53-42)46(35)51(39(34)25-31)43-14-8-9-21-48-43/h4-26H,1-3H3
• InChIKey: IDMKZBNEINJZII-UHFFFAOYSA-N
• XLogP: 12.89
• TPSA: 44.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.87
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole?

The IUPAC name of 12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole (CID 140952983) is 12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole.

What is the SMILES notation for 12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole?

The canonical SMILES for 12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole is Cc1cc(C)c(-c2cnc3c4cc(Oc5ccc6c7ccc8sc9ccccc9c8c7n(-c7ccccn7)c6c5)ccc4c4ccccc4n23)c(C)c1.

What is the InChIKey of 12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole?

The InChIKey is IDMKZBNEINJZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4OS/c1-27-22-28(2)44(29(3)23-27)40-26-49-47-37-24-30(15-17-32(37)33-10-4-6-12-38(33)50(40)47)52-31-16-18-34-35-19-20-42-45(36-11-5-7-13-41(36)53-42)46(35)51(39(34)25-31)43-14-8-9-21-48-43/h4-26H,1-3H3.

What are the key properties of 12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole?

12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 700.87 g/mol, XLogP of 12.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-pyridin-2-yl-10-[3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 140952983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).