12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine

C47H28N4S — CID 129123250

About 12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine

12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine (PubChem CID 129123250) has the molecular formula C47H28N4S and a molecular weight of 680.84 g/mol. Its IUPAC name is 12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine.

Molecular Properties

• Compound Name: 12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine
• PubChem CID: 129123250
• Molecular Formula: C47H28N4S
• Molecular Weight: 680.84 g/mol
• Exact Mass: 680.20
• IUPAC Name: 12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine
• SMILES: c1ccc(-c2cc3c4ccccc4nc(-c4ccc(-c5cccc(-c6nc7ccccc7c7ccc8c9ccccc9sc8c67)c5)cc4)n3n2)cc1
• InChI: InChI=1S/C47H28N4S/c1-2-11-30(12-3-1)41-28-42-38-17-5-8-19-40(38)49-47(51(42)50-41)31-23-21-29(22-24-31)32-13-10-14-33(27-32)45-44-36(34-15-4-7-18-39(34)48-45)25-26-37-35-16-6-9-20-43(35)52-46(37)44/h1-28H
• InChIKey: BNTLHLRZYSBOJD-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 43.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.84
LogP ≤ 5	12.62
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 12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine?

The IUPAC name of 12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine (CID 129123250) is 12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine.

What is the SMILES notation for 12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine?

The canonical SMILES for 12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine is c1ccc(-c2cc3c4ccccc4nc(-c4ccc(-c5cccc(-c6nc7ccccc7c7ccc8c9ccccc9sc8c67)c5)cc4)n3n2)cc1.

What is the InChIKey of 12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine?

The InChIKey is BNTLHLRZYSBOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4S/c1-2-11-30(12-3-1)41-28-42-38-17-5-8-19-40(38)49-47(51(42)50-41)31-23-21-29(22-24-31)32-13-10-14-33(27-32)45-44-36(34-15-4-7-18-39(34)48-45)25-26-37-35-16-6-9-20-43(35)52-46(37)44/h1-28H.

What are the key properties of 12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine?

12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine has a molecular weight of 680.84 g/mol, XLogP of 12.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-[1]benzothiolo[2,3-i]phenanthridine is sourced from PubChem (CID 129123250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).