10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine

C60H38N2S — CID 134475869

About 10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine

10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine (PubChem CID 134475869) has the molecular formula C60H38N2S and a molecular weight of 819.05 g/mol. Its IUPAC name is 10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine.

Molecular Properties

• Compound Name: 10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine
• PubChem CID: 134475869
• Molecular Formula: C60H38N2S
• Molecular Weight: 819.05 g/mol
• Exact Mass: 818.28
• IUPAC Name: 10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine
• SMILES: c1ccc(-c2cccc(N3c4ccccc4Sc4cc(-c5cccc(-c6ccc7c8ccccc8n(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)c7c6)c5)ccc43)c2)cc1
• InChI: InChI=1S/C60H38N2S/c1-2-14-39(15-3-1)42-18-13-19-45(35-42)62-56-26-10-11-27-59(56)63-60-37-44(29-33-57(60)62)41-17-12-16-40(34-41)43-28-31-53-52-24-8-9-25-55(52)61(58(53)36-43)46-30-32-51-49-22-5-4-20-47(49)48-21-6-7-23-50(48)54(51)38-46/h1-38H
• InChIKey: YXWUBNXXUBBQHW-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.05
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine?

The IUPAC name of 10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine (CID 134475869) is 10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine.

What is the SMILES notation for 10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine?

The canonical SMILES for 10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine is c1ccc(-c2cccc(N3c4ccccc4Sc4cc(-c5cccc(-c6ccc7c8ccccc8n(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)c7c6)c5)ccc43)c2)cc1.

What is the InChIKey of 10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine?

The InChIKey is YXWUBNXXUBBQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2S/c1-2-14-39(15-3-1)42-18-13-19-45(35-42)62-56-26-10-11-27-59(56)63-60-37-44(29-33-57(60)62)41-17-12-16-40(34-41)43-28-31-53-52-24-8-9-25-55(52)61(58(53)36-43)46-30-32-51-49-22-5-4-20-47(49)48-21-6-7-23-50(48)54(51)38-46/h1-38H.

What are the key properties of 10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine?

10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine has a molecular weight of 819.05 g/mol, XLogP of 17.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-phenylphenyl)-3-[3-(9-triphenylen-2-ylcarbazol-2-yl)phenyl]phenothiazine is sourced from PubChem (CID 134475869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).