12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine

C35H21N3S — CID 145067332

About 12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine

12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine (PubChem CID 145067332) has the molecular formula C35H21N3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine.

Molecular Properties

• Compound Name: 12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine
• PubChem CID: 145067332
• Molecular Formula: C35H21N3S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.15
• IUPAC Name: 12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine
• SMILES: c1ccc(-c2cc(-c3nc4ccccc4c4ccc5c6ccccc6sc5c34)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C35H21N3S/c1-3-11-22(12-4-1)29-21-30(38-35(37-29)23-13-5-2-6-14-23)33-32-26(24-15-7-9-17-28(24)36-33)19-20-27-25-16-8-10-18-31(25)39-34(27)32/h1-21H
• InChIKey: DHMAIKRGHKPBQE-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine?

The IUPAC name of 12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine (CID 145067332) is 12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine.

What is the SMILES notation for 12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine?

The canonical SMILES for 12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine is c1ccc(-c2cc(-c3nc4ccccc4c4ccc5c6ccccc6sc5c34)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine?

The InChIKey is DHMAIKRGHKPBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3S/c1-3-11-22(12-4-1)29-21-30(38-35(37-29)23-13-5-2-6-14-23)33-32-26(24-15-7-9-17-28(24)36-33)19-20-27-25-16-8-10-18-31(25)39-34(27)32/h1-21H.

What are the key properties of 12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine?

12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine has a molecular weight of 515.64 g/mol, XLogP of 9.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[2,3-i]phenanthridine is sourced from PubChem (CID 145067332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).