10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine]

C47H29N5S2 — CID 138497381

About 10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine]

10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine] (PubChem CID 138497381) has the molecular formula C47H29N5S2 and a molecular weight of 727.92 g/mol. Its IUPAC name is 10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine].

Molecular Properties

• Compound Name: 10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine]
• PubChem CID: 138497381
• Molecular Formula: C47H29N5S2
• Molecular Weight: 727.92 g/mol
• Exact Mass: 727.19
• IUPAC Name: 10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine]
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)nc(-c3cccc(N4c5ccccc5C5(c6ccccc64)c4ccsc4-c4sccc45)c3)n2)cc1
• InChI: InChI=1S/C47H29N5S2/c1-2-11-31(12-3-1)44-49-45(32-22-20-30(21-23-32)39-17-8-9-26-48-39)51-46(50-44)33-13-10-14-34(29-33)52-40-18-6-4-15-35(40)47(36-16-5-7-19-41(36)52)37-24-27-53-42(37)43-38(47)25-28-54-43/h1-29H
• InChIKey: KUZISBANLLKWIK-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 54.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.92
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine]?

The IUPAC name of 10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine] (CID 138497381) is 10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine].

What is the SMILES notation for 10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine]?

The canonical SMILES for 10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine] is c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)nc(-c3cccc(N4c5ccccc5C5(c6ccccc64)c4ccsc4-c4sccc45)c3)n2)cc1.

What is the InChIKey of 10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine]?

The InChIKey is KUZISBANLLKWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5S2/c1-2-11-31(12-3-1)44-49-45(32-22-20-30(21-23-32)39-17-8-9-26-48-39)51-46(50-44)33-13-10-14-34(29-33)52-40-18-6-4-15-35(40)47(36-16-5-7-19-41(36)52)37-24-27-53-42(37)43-38(47)25-28-54-43/h1-29H.

What are the key properties of 10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine]?

10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine] has a molecular weight of 727.92 g/mol, XLogP of 12.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine] is sourced from PubChem (CID 138497381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).