1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine

C43H23N13S — CID 174800145

About 1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine

1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine (PubChem CID 174800145) has the molecular formula C43H23N13S and a molecular weight of 753.82 g/mol. Its IUPAC name is 1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine.

Molecular Properties

• Compound Name: 1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine
• PubChem CID: 174800145
• Molecular Formula: C43H23N13S
• Molecular Weight: 753.82 g/mol
• Exact Mass: 753.19
• IUPAC Name: 1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine
• SMILES: c1ccc2c(c1)Nc1c(cccc1-n1c(-c3ncc4nccnc4n3)nc3nc(-c4nncc5ccccc45)nc-3c1-c1cccc3nc4ccccc4nc13)S2
• InChI: InChI=1S/C43H23N13S/c1-2-10-24-23(9-1)21-47-55-35(24)40-51-37-38(25-11-7-15-29-34(25)49-27-13-4-3-12-26(27)48-29)56(31-16-8-18-33-36(31)50-28-14-5-6-17-32(28)57-33)43(54-41(37)53-40)42-46-22-30-39(52-42)45-20-19-44-30/h1-22,50H
• InChIKey: MPBKINJPGLIRSY-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 158.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.82
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine?

The IUPAC name of 1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine (CID 174800145) is 1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine.

What is the SMILES notation for 1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine?

The canonical SMILES for 1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine is c1ccc2c(c1)Nc1c(cccc1-n1c(-c3ncc4nccnc4n3)nc3nc(-c4nncc5ccccc45)nc-3c1-c1cccc3nc4ccccc4nc13)S2.

What is the InChIKey of 1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine?

The InChIKey is MPBKINJPGLIRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N13S/c1-2-10-24-23(9-1)21-47-55-35(24)40-51-37-38(25-11-7-15-29-34(25)49-27-13-4-3-12-26(27)48-29)56(31-16-8-18-33-36(31)50-28-14-5-6-17-32(28)57-33)43(54-41(37)53-40)42-46-22-30-39(52-42)45-20-19-44-30/h1-22,50H.

What are the key properties of 1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine?

1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine has a molecular weight of 753.82 g/mol, XLogP of 8.75, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-phenazin-1-yl-8-phthalazin-1-yl-2-pteridin-2-ylpurin-1-yl)-10H-phenothiazine is sourced from PubChem (CID 174800145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).