1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium

C36H29N3OS+2 — CID 123213340

About 1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium

1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium (PubChem CID 123213340) has the molecular formula C36H29N3OS+2 and a molecular weight of 551.72 g/mol. Its IUPAC name is 1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium.

Molecular Properties

• Compound Name: 1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium
• PubChem CID: 123213340
• Molecular Formula: C36H29N3OS+2
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.20
• IUPAC Name: 1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium
• SMILES: Cc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2ccc3c4ccccc4c4cc[n+](C)n4c3c2C)[n+]1C
• InChI: InChI=1S/C36H29N3OS/c1-22-16-17-28-26-12-7-8-14-32(26)41-36(28)34(22)30-13-9-15-33(38(30)4)40-31-19-18-27-24-10-5-6-11-25(24)29-20-21-37(3)39(29)35(27)23(31)2/h5-21H,1-4H3/q+2
• InChIKey: KNBOTLYJHSIZHX-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 21.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium?

The IUPAC name of 1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium (CID 123213340) is 1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium.

What is the SMILES notation for 1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium?

The canonical SMILES for 1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium is Cc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2ccc3c4ccccc4c4cc[n+](C)n4c3c2C)[n+]1C.

What is the InChIKey of 1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium?

The InChIKey is KNBOTLYJHSIZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3OS/c1-22-16-17-28-26-12-7-8-14-32(26)41-36(28)34(22)30-13-9-15-33(38(30)4)40-31-19-18-27-24-10-5-6-11-25(24)29-20-21-37(3)39(29)35(27)23(31)2/h5-21H,1-4H3/q+2.

What are the key properties of 1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium?

1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium has a molecular weight of 551.72 g/mol, XLogP of 8.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,11-dimethyl-10-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyrazolo[1,5-f]phenanthridin-1-ium is sourced from PubChem (CID 123213340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).