12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine

C49H29NS — CID 129124535

About 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine

12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine (PubChem CID 129124535) has the molecular formula C49H29NS and a molecular weight of 663.85 g/mol. Its IUPAC name is 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine.

Molecular Properties

• Compound Name: 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine
• PubChem CID: 129124535
• Molecular Formula: C49H29NS
• Molecular Weight: 663.85 g/mol
• Exact Mass: 663.20
• IUPAC Name: 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine
• SMILES: c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2nc3ccccc3c3ccc4c5ccccc5sc4c23)c1
• InChI: InChI=1S/C49H29NS/c1-2-13-31-28-33(25-24-30(31)12-1)46-39-20-5-3-18-37(39)45(38-19-4-6-21-40(38)46)32-14-11-15-34(29-32)48-47-41(35-16-7-9-22-43(35)50-48)26-27-42-36-17-8-10-23-44(36)51-49(42)47/h1-29H
• InChIKey: ZWOFBIVCEMRCDO-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.85
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine?

The IUPAC name of 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine (CID 129124535) is 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine.

What is the SMILES notation for 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine?

The canonical SMILES for 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine is c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2nc3ccccc3c3ccc4c5ccccc5sc4c23)c1.

What is the InChIKey of 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine?

The InChIKey is ZWOFBIVCEMRCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29NS/c1-2-13-31-28-33(25-24-30(31)12-1)46-39-20-5-3-18-37(39)45(38-19-4-6-21-40(38)46)32-14-11-15-34(29-32)48-47-41(35-16-7-9-22-43(35)50-48)26-27-42-36-17-8-10-23-44(36)51-49(42)47/h1-29H.

What are the key properties of 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine?

12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine has a molecular weight of 663.85 g/mol, XLogP of 14.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-i]phenanthridine is sourced from PubChem (CID 129124535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).