5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine]

C96H58N10S4 — CID 157374360

About 5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine]

5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine] (PubChem CID 157374360) has the molecular formula C96H58N10S4 and a molecular weight of 1479.86 g/mol. Its IUPAC name is 5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine].

Molecular Properties

• Compound Name: 5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine]
• PubChem CID: 157374360
• Molecular Formula: C96H58N10S4
• Molecular Weight: 1479.86 g/mol
• Exact Mass: 1478.37
• IUPAC Name: 5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine]
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)nc(-c3cccc(N4c5ccccc5C5(c6cc7ccccc7cc64)c4ccsc4-c4sccc45)c3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)nc(N3c4ccccc4C4(c5cc6ccccc6cc53)c3ccsc3-c3sccc34)n2)cc1
• InChI: InChI=1S/C51H31N5S2.C45H27N5S2/c1-2-11-33(12-3-1)48-53-49(34-22-20-32(21-23-34)43-18-8-9-26-52-43)55-50(54-48)37-15-10-16-38(29-37)56-44-19-7-6-17-39(44)51(40-24-27-57-46(40)47-41(51)25-28-58-47)42-30-35-13-4-5-14-36(35)31-45(42)56;1-2-10-29(11-3-1)42-47-43(30-19-17-28(18-20-30)37-15-8-9-23-46-37)49-44(48-42)50-38-16-7-6-14-33(38)45(34-21-24-51-40(34)41-35(45)22-25-52-41)36-26-31-12-4-5-13-32(31)27-39(36)50/h1-31H;1-27H
• InChIKey: BKDKSORGOAPOHK-UHFFFAOYSA-N
• XLogP: 25.05
• TPSA: 109.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.86
LogP ≤ 5	25.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine]?

The IUPAC name of 5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine] (CID 157374360) is 5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine].

What is the SMILES notation for 5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine]?

The canonical SMILES for 5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine] is c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)nc(-c3cccc(N4c5ccccc5C5(c6cc7ccccc7cc64)c4ccsc4-c4sccc45)c3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)nc(N3c4ccccc4C4(c5cc6ccccc6cc53)c3ccsc3-c3sccc34)n2)cc1.

What is the InChIKey of 5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine]?

The InChIKey is BKDKSORGOAPOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5S2.C45H27N5S2/c1-2-11-33(12-3-1)48-53-49(34-22-20-32(21-23-34)43-18-8-9-26-52-43)55-50(54-48)37-15-10-16-38(29-37)56-44-19-7-6-17-39(44)51(40-24-27-57-46(40)47-41(51)25-28-58-47)42-30-35-13-4-5-14-36(35)31-45(42)56;1-2-10-29(11-3-1)42-47-43(30-19-17-28(18-20-30)37-15-8-9-23-46-37)49-44(48-42)50-38-16-7-6-14-33(38)45(34-21-24-51-40(34)41-35(45)22-25-52-41)36-26-31-12-4-5-13-32(31)27-39(36)50/h1-31H;1-27H.

What are the key properties of 5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine]?

5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine] has a molecular weight of 1479.86 g/mol, XLogP of 25.05, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[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-7,12'-benzo[b]acridine];5'-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,12'-benzo[b]acridine] is sourced from PubChem (CID 157374360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).