9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine

C₅₈H₃₆N₂S₂ — CID 155791240

About 9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine

9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine (PubChem CID 155791240) has the molecular formula C₅₈H₃₆N₂S₂ and a molecular weight of 825.07 g/mol. Its IUPAC name is 9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine.

Molecular Properties

• Compound Name: 9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine
• PubChem CID: 155791240
• Molecular Formula: C₅₈H₃₆N₂S₂
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.23
• IUPAC Name: 9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine
• SMILES: c1ccc(-c2ccc(N3c4ccccc4Sc4ccc(-c5ccc6c(c5)N(c5ccc7c8ccccc8c8ccccc8c7c5)c5ccc7ccccc7c5S6)cc43)cc2)cc1
• InChI: InChI=1S/C58H36N2S2/c1-2-12-37(13-3-1)38-22-27-42(28-23-38)59-51-20-10-11-21-55(51)61-56-32-25-40(34-53(56)59)41-26-33-57-54(35-41)60(52-31-24-39-14-4-5-15-44(39)58(52)62-57)43-29-30-49-47-18-7-6-16-45(47)46-17-8-9-19-48(46)50(49)36-43/h1-36H
• InChIKey: CHEUKGCOXIDNRK-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	17.50
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 9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine?

The IUPAC name of 9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine (CID 155791240) is 9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine.

What is the SMILES notation for 9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine?

The canonical SMILES for 9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine is c1ccc(-c2ccc(N3c4ccccc4Sc4ccc(-c5ccc6c(c5)N(c5ccc7c8ccccc8c8ccccc8c7c5)c5ccc7ccccc7c5S6)cc43)cc2)cc1.

What is the InChIKey of 9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine?

The InChIKey is CHEUKGCOXIDNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2S2/c1-2-12-37(13-3-1)38-22-27-42(28-23-38)59-51-20-10-11-21-55(51)61-56-32-25-40(34-53(56)59)41-26-33-57-54(35-41)60(52-31-24-39-14-4-5-15-44(39)58(52)62-57)43-29-30-49-47-18-7-6-16-45(47)46-17-8-9-19-48(46)50(49)36-43/h1-36H.

What are the key properties of 9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine?

9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine has a molecular weight of 825.07 g/mol, XLogP of 17.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[10-(4-phenylphenyl)phenothiazin-2-yl]-7-triphenylen-2-ylbenzo[c]phenothiazine is sourced from PubChem (CID 155791240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155791240 — identifiers, structure, computed properties (public domain)

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