10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine

C46H28N6OS — CID 140731455

About 10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine

10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine (PubChem CID 140731455) has the molecular formula C46H28N6OS and a molecular weight of 712.84 g/mol. Its IUPAC name is 10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine.

Molecular Properties

• Compound Name: 10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
• PubChem CID: 140731455
• Molecular Formula: C46H28N6OS
• Molecular Weight: 712.84 g/mol
• Exact Mass: 712.20
• IUPAC Name: 10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
• SMILES: [C-]#[N+]c1ccc(-c2nc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)n2)cc1
• InChI: InChI=1S/C46H28N6OS/c1-47-33-24-18-30(19-25-33)44-48-45(31-20-26-34(27-21-31)51-36-10-2-6-14-40(36)53-41-15-7-3-11-37(41)51)50-46(49-44)32-22-28-35(29-23-32)52-38-12-4-8-16-42(38)54-43-17-9-5-13-39(43)52/h2-29H
• InChIKey: APHCTUCLADNUOS-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 58.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.84
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine?

The IUPAC name of 10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine (CID 140731455) is 10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine.

What is the SMILES notation for 10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine?

The canonical SMILES for 10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine is [C-]#[N+]c1ccc(-c2nc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)nc(-c3ccc(N4c5ccccc5Sc5ccccc54)cc3)n2)cc1.

What is the InChIKey of 10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine?

The InChIKey is APHCTUCLADNUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6OS/c1-47-33-24-18-30(19-25-33)44-48-45(31-20-26-34(27-21-31)51-36-10-2-6-14-40(36)53-41-15-7-3-11-37(41)51)50-46(49-44)32-22-28-35(29-23-32)52-38-12-4-8-16-42(38)54-43-17-9-5-13-39(43)52/h2-29H.

What are the key properties of 10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine?

10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine has a molecular weight of 712.84 g/mol, XLogP of 12.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[4-(4-isocyanophenyl)-6-(4-phenothiazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine is sourced from PubChem (CID 140731455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).